Bis(S-)methylbenzylammonium tin iodide

Chemical Formula: (C6H5CH(CH3)NH2)2SnI4
IUPAC: bis(S-)methylbenzylaminium tin iodide
Alternate Names: (S-MBA)2SnI4, bis(S-)methylbenzylaminium tetraiodostannate(II)
Organic: C8H12N
Inorganic: SnI4, Tin iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 16 , H : 22 , N : 2 , Sn : 1 , I : 4
Atomic structure Verified
Origin: experimental (T = 250.0 K)
Space group: P 2₁ 2₁ 2₁
Lattice parameters

Crystal system: orthorhombic

a:8.91262 (±0.00019) Å
b:28.7305 (±0.0007) Å
c:9.3578 (±0.0002) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 250.0 K
H. Lu, C. Xiao, R. Song, T. Li, A. E. Maughan, A. Levin, R. Brunecky, J. J. Berry, D. B. Mitzi, V. Blum, and M. C. Beard, Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport, Journal of the American Chemical Society 142, 13030‑13040 (2020). doi: 10.1021/jacs.0c03899.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: (S)-(−)-α-methylbenzylamine, (S-MBA, 98%, ee 98%), Tin(IV) oxide (SnO2, 99.9%), hydriodic acid solution (HI, 57% w/w in water, 99.95%, distilled, stabilized by H3PO2), hypophosphorous acid (H3PO2, 50% w/w in water)

Product: Orange, rod-like crystals

Description: SnO2 (0.896 mmol), S-MBA (1.57 mmol), HI (5.5 mL), and H3PO2 (0.5 mL) were mixed. The solution was heated to 120 degrees Celsius and stirred until it became clear and yellow. Its vial was then put in an oil bath at 90 degrees and then underwent slow cooling at the rate of 1 degree per hour, eventually yielding orange rods. The crystals were filtered in a nitrogen atmosphere and were vacuum dried overnight.

Method: single-crystal X-ray diffraction

Description: A Rigaku XtaLAB Synergy-S instrument using Mo Kα radiation (λ = 0.71073 Å) is utilized to collect a full sphere of diffraction data at 250K and multiscan empirical absorption correction was applied. Within the Olex2 software, using direct methods of the SHELXS program to solve the crystal structure, then utilizing the least-squares method of the SHELXL58 program to refine it.

H. Lu, C. Xiao, R. Song, T. Li, A. E. Maughan, A. Levin, R. Brunecky, J. J. Berry, D. B. Mitzi, V. Blum, and M. C. Beard, Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport, Journal of the American Chemical Society 142, 13030‑13040 (2020). doi: 10.1021/jacs.0c03899.

Extraction method: from a publication
Entry added on: Aug. 23, 2020, 7:26 p.m.
Entry added by: Yi Xie Duke University
Last updated on: July 1, 2022, 2:54 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 1654 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

 

Atomic coordinates


Band structure
Origin: computational
Band structure

Crystal system: orthorhombic

H. Lu, C. Xiao, R. Song, T. Li, A. E. Maughan, A. Levin, R. Brunecky, J. J. Berry, D. B. Mitzi, V. Blum, and M. C. Beard, Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport, Journal of the American Chemical Society 142, 13030‑13040 (2020). doi: 10.1021/jacs.0c03899.
System description
Dimensionality: 2D n: 1
Sample type: single crystal
H. Lu, C. Xiao, R. Song, T. Li, A. E. Maughan, A. Levin, R. Brunecky, J. J. Berry, D. B. Mitzi, V. Blum, and M. C. Beard, Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport, Journal of the American Chemical Society 142, 13030‑13040 (2020). doi: 10.1021/jacs.0c03899.

Extraction method: from a publication
Entry added on: Sept. 29, 2020, 4:51 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: July 1, 2022, 3:30 p.m.
Last updated by: Rayan C Duke University

Download data
Data set ID: 1675 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!


License

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