Crystallography Open Database

Information card for entry 7153012

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Structure parameters

Formula	C28 H28 N2 S6
Calculated formula	C28 H28 N2 S6
Title of publication	Synthesis and properties of T-shaped organic conjugates based on 3,6-diarylpyridazine-fused tetrathiafulvalene.
Authors of publication	Zheng, Ningjuan; Li, Hongda; Sun, Guangyan; Zhong, Keli; Yin, Bingzhu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	31
Pages of publication	5100 - 5108
a	14.734 ± 0.003 Å
b	8.0689 ± 0.0016 Å
c	25.063 ± 0.005 Å
α	90°
β	105.52 ± 0.03°
γ	90°
Cell volume	2871 ± 1.1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1132
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153012.cif
180316	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30.	7153012.cif
87726	2013-08-27	cif/ Adding structures of 7153011, 7153012 via cif-deposit CGI script.	7153012.cif