Crystallography Open Database

Information card for entry 4517388

Preview

Coordinates	4517388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 B Br2
Calculated formula	C27 H29 B Br2
SMILES	Brc1ccc2B(c3c(c2c1)cc(Br)cc3)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Tunable Conjugated Organoborane Oligomers for Visible-Light-Driven Hydrogen Evolution
Authors of publication	Ru, Chenglong; Wei, Qiuyu; Chen, Wenhao; Guan, Qiye; Zhang, Qianqian; Ling, Yuan; Tao, Chunlan; Qin, Dongdong; Wu, Jincai; Pan, Xiaobo
Journal of publication	ACS Energy Letters
Year of publication	2020
Journal volume	5
Journal issue	2
Pages of publication	669 - 675
a	9.1165 ± 0.0008 Å
b	10.8798 ± 0.0013 Å
c	13.0957 ± 0.0015 Å
α	73.946 ± 0.01°
β	88.38 ± 0.008°
γ	77.43 ± 0.009°
Cell volume	1217.6 ± 0.2 Å³
Cell temperature	181 ± 13 K
Ambient diffraction temperature	181 ± 13 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
257081 (current)	2020-10-04	cif/ Updating files of 4517388 Original log message: Adding full bibliography for 4517388.cif.	4517388.cif
248698	2020-03-04	cif/ Updating files of 4517388 Original log message: Adding full bibliography for 4517388.cif.	4517388.cif
247919	2020-02-07	cif/ Adding structures of 4517388 via cif-deposit CGI script.	4517388.cif