Crystallography Open Database

Information card for entry 4309444

Preview

Coordinates	4309444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 Cl Cu N4 O4 P
Calculated formula	C29 H31 Cl Cu N4 O4 P
SMILES	Cc1cc(C)n2Cn3c(C)cc(C)[n]3[Cu]([n]12)[P](c1ccccc1)(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Mononuclear and Dinuclear Copper(I) Complexes of Bis(3,5-dimethylpyrazol-1-yl)methane: Synthesis, Structure, and Reactivity
Authors of publication	Chang-Chuan Chou; Chan-Cheng Su; Andrew Yeh
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	6122 - 6128
a	8.3966 ± 0.0005 Å
b	10.3157 ± 0.0007 Å
c	18.9226 ± 0.0012 Å
α	102.178 ± 0.001°
β	96.048 ± 0.001°
γ	106.382 ± 0.001°
Cell volume	1513.15 ± 0.17 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	0.1896
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1882
Goodness-of-fit parameter for all reflections included in the refinement	0.826
Diffraction radiation wavelength	0.7093 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179132 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/94.	4309444.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309444.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309444.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309444.cif