Crystallography Open Database

Information card for entry 1563380

Preview

Coordinates	1563380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H32 Cl2 In2 N8 S2
Calculated formula	C8 H32 Cl2 In2 N8 S2
SMILES	C1C[NH2][In]23([NH2]1)(S[In]14([NH2]CC[NH2]1)(S3)[NH2]CC[NH2]4)[NH2]CC[NH2]2.[Cl-].[Cl-]
Title of publication	Zero- and one-dimensional thioindates synthesized under solvothermal conditions yielding α-In2S3, β-In2S3 or MgIn2S4 as thermal decomposition products
Authors of publication	Quiroga-González, E.; Kienle, L.; Näther, C.; Chakravadhanula, V.S.K.; Lühmann, H.; Bensch, W.
Journal of publication	Journal of Solid State Chemistry
Year of publication	2010
Journal volume	183
Journal issue	12
Pages of publication	2805 - 2812
a	6.4859 ± 0.0003 Å
b	11.1962 ± 0.0009 Å
c	14.2509 ± 0.0008 Å
α	90°
β	93.763 ± 0.006°
γ	90°
Cell volume	1032.63 ± 0.11 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0544
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266424 (current)	2021-06-14	cif/ Adding structures of 1563380, 1563381 via cif-deposit CGI script.	1563380.cif