Crystallography Open Database

Information card for entry 7028430

Preview

Coordinates	7028430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 Cu I N5 P
Calculated formula	C42 H38 Cu I N5 P
SMILES	I[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(n3[n]1c(cc3c1ccccc1)c1ccccc1)cc(nc2)N1CCCCC1
Title of publication	Halide impact on emission of mononuclear copper(i) complexes with pyrazolylpyrimidine and triphenylphosphine.
Authors of publication	Vinogradova, Katerina A.; Plyusnin, Victor F.; Kupryakov, Arkady S.; Rakhmanova, Marianna I.; Pervukhina, Natalia V.; Naumov, Dmitrii Yu; Sheludyakova, Lilia A.; Nikolaenkova, Elena B.; Krivopalov, Viktor P.; Bushuev, Mark B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	7
Pages of publication	2953 - 2960
a	10.5244 ± 0.0003 Å
b	17.7367 ± 0.0007 Å
c	20.6698 ± 0.0009 Å
α	90°
β	104.19 ± 0.001°
γ	90°
Cell volume	3740.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.035
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179990 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/84.	7028430.cif
105315	2014-03-12	cif/ Adding structures of 7028428, 7028429, 7028430 via cif-deposit CGI script.	7028430.cif