Crystallography Open Database

Information card for entry 4003297

Preview

Coordinates	4003297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H10 Br3 N Sn
Calculated formula	C3 Br3 N Sn
SMILES	[Sn](Br)(Br)[Br-].[NH+](C)(C)C
Title of publication	Crystallographic Investigations into Properties of Acentric Hybrid Perovskite Single Crystals NH(CH3)3SnX3 (X = Cl, Br)
Authors of publication	Dang, Yangyang; Zhong, Cheng; Zhang, Guodong; Ju, Dianxing; Wang, Lei; Xia, Shengqing; Xia, Haibing; Tao, Xutang
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	19
Pages of publication	6968
a	15.877 ± 0.005 Å
b	8.568 ± 0.005 Å
c	23.078 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	3139 ± 2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231501 (current)	2019-11-22	cif/ Adding structures of 4003297 via cif-deposit CGI script.	4003297.cif