Crystallography Open Database

Information card for entry 4116253

Preview

Coordinates	4116253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H77 B Cu N6 S
Calculated formula	C53 H77 B Cu N6 S
SMILES	[Cu]12(SC(c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n(c(cc3C(C)C)C(C)C)[BH](n3[n]1c(C(C)C)cc3C(C)C)n1[n]2c(C(C)C)cc1C(C)C.CCCCCCC
Title of publication	Spectroscopic and Electronic Structural Studies of Blue Copper Model Complexes. 1. Perturbation of the Thiolate-Cu Bond
Authors of publication	David W. Randall; Serena DeBeer George; Britt Hedman; Keith O. Hodgson; Kiyoshi Fujisawa; Edward I. Solomon
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	11620 - 11631
a	14.07 ± 0.003 Å
b	15.309 ± 0.003 Å
c	23.968 ± 0.003 Å
α	90°
β	95.21 ± 0.02°
γ	90°
Cell volume	5141.3 ± 1.6 Å³
Cell temperature	219.2 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 significantly intense reflections	0.0483
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.893
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116253.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116253.cif
70834	2013-01-05	cif/ Adding structures of 4116253 via cif-deposit CGI script.	4116253.cif