Crystallography Open Database

Information card for entry 7054591

Preview

Coordinates	7054591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H42 B Cu N7 S2
Calculated formula	C50 H42 B Cu N7 S2
SMILES	[Cu]123([S]=C(S1)N1CCCC1)[n]1n(c(cc1c1ccccc1)c1ccccc1)[BH](n1[n]2c(cc1c1ccccc1)c1ccccc1)n1[n]3c(cc1c1ccccc1)c1ccccc1
Title of publication	Copper hydrotris(3,5-diphenylpyrazolyl)borate dithiocarbamates: mimicking green copper proteins
Authors of publication	Harding, David J.; Phonsri, Wasinee; Harding, Phimphaka; Sirirak, Jitnapa; Tangtirungrotechai, Yuthana; Webster, Richard D.; Adams, Harry
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	2
Pages of publication	1498
a	13.9204 ± 0.0014 Å
b	25.042 ± 0.003 Å
c	12.6285 ± 0.0013 Å
α	90°
β	102.523 ± 0.002°
γ	90°
Cell volume	4297.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1717
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
180099 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45.	7054591.cif
131092	2015-02-04	cif/ Updating files of 7054589, 7054590, 7054591 Original log message: Adding full bibliography for 7054589--7054591.cif.	7054591.cif
128540	2014-12-12	cif/ Adding structures of 7054589, 7054590, 7054591 via cif-deposit CGI script.	7054591.cif