Crystallography Open Database

Information card for entry 4028560

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Structure parameters

Formula	C8 H5 Br N2 S
Calculated formula	C8 H5 Br N2 S
SMILES	Brc1cnc(c2ccncc2)s1
Title of publication	Asymmetrical/Symmetrical D-π-A/D-π-D Thiazole-Containing Aromatic Heterocyclic Fluorescent Compounds Having the Same Triphenylamino Chromophores
Authors of publication	Tao Tao; Bin-Bin Ma; Yu-Xin Peng; Xiao-Xu Wang; Wei Huang; Xiao-Zeng You
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8669 - 8679
a	5.8778 ± 0.0018 Å
b	7.415 ± 0.002 Å
c	9.975 ± 0.003 Å
α	84.049 ± 0.005°
β	87.505 ± 0.005°
γ	77.632 ± 0.004°
Cell volume	422.3 ± 0.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1373
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028560.cif
178464	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/85.	4028560.cif
94758	2014-01-27	cif/ Adding structures of 4028560 via cif-deposit CGI script.	4028560.cif