Crystallography Open Database

Information card for entry 7235039

Preview

Structure parameters

Formula	C10 H4 Br2 O2 S2
Calculated formula	C10 H4 Br2 O2 S2
SMILES	Brc1sc(cc1)C(=O)C(=O)c1sc(Br)cc1
Title of publication	Highly planar cross-conjugated alternating polymers with multiple conformational locks: synthesis, characterization and their field-effect properties
Authors of publication	Weifeng Zhang; Zupan Mao; Naihang Zheng; Jiabin Zou; Liping Wang; Congyuan Wei; Jianyao Huang; Dong Gao; Gui Yu
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	9266 - 9275
a	5.7908 ± 0.0006 Å
b	11.3325 ± 0.0013 Å
c	17.388 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1141.1 ± 0.2 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
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	0.0297
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7235039.cif
227704	2019-11-13	cif/ Adding structures of 7235039 via cif-deposit CGI script.	7235039.cif