Crystallography Open Database

Information card for entry 4124604

Preview

Coordinates	4124604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H Br2 Cl S2
Calculated formula	C6 H Br2 Cl S2
Title of publication	Developing Quinoidal Fluorophores with Unusually Strong Red/Near-Infrared Emission.
Authors of publication	Ren, Longbin; Liu, Feng; Shen, Xingxing; Zhang, Cheng; Yi, Yuanping; Zhu, Xiaozhang
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	35
Pages of publication	11294 - 11302
a	26.28 ± 0.005 Å
b	3.8865 ± 0.0008 Å
c	17.871 ± 0.004 Å
α	90°
β	102.99 ± 0.03°
γ	90°
Cell volume	1778.6 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124604.cif
159598	2015-10-05	cif/ Adding structures of 4124604 via cif-deposit CGI script.	4124604.cif