Crystallography Open Database

Information card for entry 8103124

Preview

Coordinates	8103124.cif

Structure parameters

Chemical name	bis(triphenylphospine-κP)(bromo-κBr)(isoquinoline-κN)copper(I), [CuBr(PC18H15))~2~(i-C~9~H~7~N)]
Formula	C45 H37 Br Cu N P2
Calculated formula	C45 H37 Br Cu N P2
SMILES	[Cu](Br)([n]1cc2c(cc1)cccc2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Crystal structure of bis(triphenylphospine-kP)-(bromo-kBr)-(isoquinoline-kN)copper(I), CuBr(PC18H15)2(i-C9H7N)
Authors of publication	Jian-Bao Li; Man-Hua Wu; Jin Wen; Yu-Han Jiang; Qiong-Hua Jin; Hui-Li Gong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	1
Pages of publication	109
a	10.0193 ± 0.0014 Å
b	36.487 ± 0.003 Å
c	11.2935 ± 0.0018 Å
α	90°
β	114.653 ± 0.001°
γ	90°
Cell volume	3752.3 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103124.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103124.cif
29076	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103124 via cif-deposit CGI script.	8103124.cif