Crystallography Open Database

Information card for entry 4314058

Preview

Coordinates	4314058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 Bi2 I9 N3 S9
Calculated formula	C30 H36 Bi2 I9 N3 S9
SMILES	s1c(c2sccc2)ccc1SCC[NH3+].s1c(c2cccs2)ccc1SCC[NH3+].s1c(ccc1SCC[NH3+])c1sccc1.[Bi]12([I][Bi](I)(I)(I)([I]1)[I]2)(I)(I)I
Title of publication	Effect of Mono- versus Di-ammonium Cation of 2,2'-Bithiophene Derivatives on the Structure of Organic-Inorganic Hybrid Materials Based on Iodo Metallates
Authors of publication	Xu-Hui Zhu; Nicolas Mercier; Pierre Frère; Philippe Blanchard; Jean Roncali; Magali Allain; Claude Pasquier; Amédée Riou
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5330 - 5339
a	8.4564 ± 0.0006 Å
b	21.368 ± 0.002 Å
c	30.747 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5555.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	0.962
Diffraction radiation probe	x-ray
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
179209 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/40.	4314058.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314058.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314058.cif
7130	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4314058 via cif-deposit CGI script.	4314058.cif