Crystallography Open Database

Information card for entry 4301244

Preview

Coordinates	4301244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H69 Cu N2 S2
Calculated formula	C47 H69 Cu N2 S2
SMILES	[Cu]12(Sc3c(c4c(C(C)C)cc(cc4C(C)C)C(C)C)cccc3[c]31[c]2(cc(cc3C(C)C)C(C)C)C(C)C)[S]=c1n(c(c(n1C(C)C)C)C)C(C)C
Title of publication	A Series of Mononuclear Quasi-Two-Coordinate Copper(I) Complexes Employing a Sterically Demanding Thiolate Ligand
Authors of publication	Stanislav Groysman; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	621 - 627
a	13.676 ± 0.003 Å
b	19.847 ± 0.004 Å
c	17.741 ± 0.003 Å
α	90°
β	104.665 ± 0.004°
γ	90°
Cell volume	4658.5 ± 1.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.0917
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179050 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/12.	4301244.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301244.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301244.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301244.cif