Crystallography Open Database

Information card for entry 1542771

Preview

Coordinates	1542771.cif
Original IUCr paper	HTML

Structure parameters

Formula	C36 H30 B Cl F4 N2 O2 P2 Ru
Calculated formula	C36 H30 B Cl F4 N2 O2 P2 Ru
SMILES	[Ru]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)(N=O)N=O.[B](F)(F)(F)[F-]
Title of publication	Multiple light-induced NO linkage isomers in the dinitrosyl complex [RuCl(NO)~2~(PPh~3~)~2~]BF~4~ unravelled by photocrystallographic and IR analysis
Authors of publication	Casaretto, Nicolas; Pillet, Sebastien; Bendeif, El Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo
Journal of publication	IUCrJ
Year of publication	2015
Journal volume	2
Journal issue	1
Pages of publication	35 - 44
a	19.0673 ± 0.0006 Å
b	9.8391 ± 0.0002 Å
c	20.5654 ± 0.0006 Å
α	90°
β	117.58 ± 0.004°
γ	90°
Cell volume	3419.8 ± 0.2 Å³
Cell temperature	10 ± 5 K
Ambient diffraction temperature	10 ± 5 K
Number of distinct elements	9
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	0.0345
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0663
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
178175 (current)	2016-03-13	cif/ Adding structures of 1542771 via cif-deposit CGI script.	1542771.cif