Crystallography Open Database

Information card for entry 7056852

Preview

Coordinates	7056852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H24 B Cu N4 P S2
Calculated formula	C32 H24 B Cu N4 P S2
SMILES	[Cu]1(Sc2n(c3c(n2)cccc3)Bn2c(S1)nc1c2cccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
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	9.6163 ± 0.0019 Å
b	10.933 ± 0.002 Å
c	15.489 ± 0.003 Å
α	82.36 ± 0.03°
β	79.31 ± 0.03°
γ	72.56 ± 0.03°
Cell volume	1521.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3028
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1742
Goodness-of-fit parameter for all reflections included in the refinement	0.565
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.	7056852.cif
204564	2017-12-28	cif/ Adding structures of 7056852, 7056853 via cif-deposit CGI script.	7056852.cif