Crystallography Open Database

Information card for entry 7030447

Preview

Coordinates	7030447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.25 H36.75 Cl Cu N2 O1.13 P2 S
Calculated formula	C42 H36 Cl Cu N2 O P2 S
SMILES	[Cu]1(Cl)([S]=c2nc(cc([nH]2)C)C)[P](c2ccccc2)(c2ccccc2)c2c(Oc3c([P]1(c1ccccc1)c1ccccc1)cccc3)cccc2
Title of publication	Structural and electronic properties of luminescent copper(I) halide complexes of bis[2-(diphenylphosphano)phenyl] ether (DPEphos). Crystal structure of [CuCl(DPEphos)(dmpymtH].
Authors of publication	Aslanidis, P.; Cox, P. J.; Tsipis, A. C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	42
Pages of publication	10238 - 10248
a	15.3542 ± 0.0002 Å
b	16.8655 ± 0.0004 Å
c	14.7534 ± 0.0003 Å
α	90°
β	100.389 ± 0.0012°
γ	90°
Cell volume	3757.85 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
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	0.0613
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
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
180010 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/04.	7030447.cif
112324	2014-04-30	cif/ Adding structures of 7030447 via cif-deposit CGI script.	7030447.cif