Crystallography Open Database

Information card for entry 7010286

Preview

Coordinates	7010286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 Br Cu P2
Calculated formula	C42 H42 Br Cu P2
SMILES	[Cu](Br)([P](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)[P](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
Title of publication	Structural and spectroscopic studies on three- and two-co-ordinate copper(I) halide tribenzylphosphine complexes
Authors of publication	Ainscough, Eric W.; Brodie, Andrew M.; Burrell, Anthony K.; Freeman, Graham H.; Jameson, Geoffrey B.; Bowmaker, Graham A.; Hanna, John V.; Healy, Peter C.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	2
Pages of publication	144
a	22.7747 ± 0.0004 Å
b	14.4082 ± 0.0002 Å
c	23.4308 ± 0.0005 Å
α	90°
β	100.986 ± 0.001°
γ	90°
Cell volume	7547.7 ± 0.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
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	0.0668
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
179806 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/02.	7010286.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010286.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010286.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010286.cif