Crystallography Open Database

Information card for entry 4512862

Preview

Coordinates	4512862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H35 Ba N O12 S4
Calculated formula	C34 H22 Ba O10 S4
SMILES	c1(ccc(cc1)C1=C(SC(S1)=C1SC(=C(c2ccc(cc2)C(=O)[O-])S1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)C(=O)[O-].O.O.[Ba+2]
Title of publication	Crystal Structures, Gas Adsorption, and Electrochemical Properties of Electroactive Coordination Polymers Based on the Tetrathiafulvalene-Tetrabenzoate Ligand
Authors of publication	Chen, Bin; Lv, Zhong-Peng; Leong, Chanel F.; Zhao, Yue; D’Alessandro, Deanna M.; Zuo, Jing-Lin
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	4
Pages of publication	1861
a	10.4489 ± 0.0009 Å
b	21.5552 ± 0.0019 Å
c	38.344 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8636.1 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	72
Hermann-Mauguin space group symbol	I b a m
Hall space group symbol	-I 2 2c
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.0952
Weighted residual factors for significantly intense reflections	0.2258
Weighted residual factors for all reflections included in the refinement	0.2297
Goodness-of-fit parameter for all reflections included in the refinement	1.191
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
179676 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28.	4512862.cif
134669	2015-04-04	cif/ Adding structures of 4512859, 4512860, 4512861, 4512862 via cif-deposit CGI script.	4512862.cif