Crystallography Open Database

Information card for entry 7056853

Preview

Coordinates	7056853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H43 B Cu N2 P S4
Calculated formula	C32 H43 B Cu N2 P S4
SMILES	C12N(c3c(cccc3)S2)[BH2]N2C(=[S][Cu]([P](C3CCCCC3)(C3CCCCC3)C3CCCCC3)[S]=1)Sc1c2cccc1
Title of publication	Cu(i) complexes of dihydrobis(2-mercapto-benzimidazolyl)borate and dihydrobis(2-mercapto-benzothiazolyl)borate ligands: structural, photophysical and computational studies
Authors of publication	Neshat, Abdollah; Varestan, Solmaz; Halvagar, Mohammad Reza
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	3
Pages of publication	2036
a	10.495 ± 0.002 Å
b	23.223 ± 0.005 Å
c	14.166 ± 0.003 Å
α	90°
β	90.5 ± 0.03°
γ	90°
Cell volume	3452.5 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.128
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	0.816
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
230569 (current)	2019-11-17	cif/ Updating files of 7056852, 7056853 Original log message: Adding full bibliography for 7056852--7056853.cif.	7056853.cif
204564	2017-12-28	cif/ Adding structures of 7056852, 7056853 via cif-deposit CGI script.	7056853.cif