Crystallography Open Database

Information card for entry 7009046

Preview

Coordinates	7009046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H15 Br3 Cr N3
Calculated formula	C6 H15 Br3 Cr N3
SMILES	[Cr]12(Br)(Br)([N]3(C)C[N]1(C)C[N]2(C3)C)Br
Title of publication	Group 6 metal complexes of 1,3,5-tri(4-pentynyl)-1,3,5-triazacyclohexane
Authors of publication	Baker, Murray V.; Brown, David H.; Skelton, Brian W.; White, Allan H.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	5
Pages of publication	763
a	15.476 ± 0.002 Å
b	12.1587 ± 0.001 Å
c	7.0261 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1322.1 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.031
Weighted residual factors for all reflections	0.045
Weighted residual factors for all reflections included in the refinement	0.044
Goodness-of-fit parameter for all reflections	1.489
Goodness-of-fit parameter for all reflections included in the refinement	1.585
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7009046.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009046.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009046.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009046.cif