Crystallography Open Database

Information card for entry 2107281

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Structure parameters

Formula	C30 H54 B Br F4 N2 O2 P2 Ru
Calculated formula	C30 H54 B Br F4 N2 O2 P2 Ru
SMILES	[Ru](N=O)(N=O)(Br)([P](C1CCCC1)(C1CCCC1)C1CCCC1)[P](C1CCCC1)(C1CCCC1)C1CCCC1.[B](F)(F)(F)[F-]
Title of publication	Photocrystallography and IR spectroscopy of light-induced linkage NO isomers in [RuBr(NO)~2~(PCyp~3~)~2~]BF~4~
Authors of publication	Casaretto, Nicolas; Pillet, Sébastien; Bendeif, El-Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo
Journal of publication	Acta Crystallographica Section B
Year of publication	2015
Journal volume	71
Journal issue	6
Pages of publication	788 - 797
a	10.7965 ± 0.0004 Å
b	12.2449 ± 0.0003 Å
c	13.7452 ± 0.0005 Å
α	104.778 ± 0.003°
β	91.462 ± 0.003°
γ	108.35 ± 0.003°
Cell volume	1656.57 ± 0.1 Å³
Cell temperature	10 ± 5 K
Ambient diffraction temperature	10 ± 5 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181883 (current)	2016-04-06	hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/72.	2107281.cif 2107281.hkl
170701	2015-12-04	cif/ hkl/ Adding structures of 2107281, 2107282 via cif-deposit CGI script.	2107281.cif 2107281.hkl