Crystallography Open Database

Information card for entry 7130876

Preview

Coordinates	7130876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Br N S
Calculated formula	C13 H8 Br N S
SMILES	Brc1ccc(cc1)/C(=C/c1sccc1)C#N
Title of publication	Tunable cyano substituents in D-A conjugated polymers accessed via direct arylation for photocatalytic hydrogen production
Authors of publication	Ye, Dong-Nai; Zhang, Yujie; Xing, Yu-Qin; Tan, Zhi-Rong; Chen, Zhengwang; Qiu, Jia-Bin; Liu, Shi-Yong
Journal of publication	Chemical Communications
Year of publication	2022
a	4.6828 ± 0.0003 Å
b	13.6599 ± 0.0007 Å
c	19.3081 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1235.07 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1685
Residual factor for significantly intense reflections	0.0982
Weighted residual factors for significantly intense reflections	0.1462
Weighted residual factors for all reflections included in the refinement	0.1681
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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