Crystallography Open Database

Information card for entry 7119056

7119055 << 7119056 >> 7119057

Preview

Coordinates	7119056.cif

Structure parameters

Formula	C40 H42 N2 O Ru
Calculated formula	C40 H42 N2 O Ru
SMILES	[Ru]12345[NH](C6c7c([CH]4=[CH]5c4c6cccc4)cccc7)[C@@H]4CCCC[C@H]4[NH]1C1c4c([CH]2=[CH]3c2c1cccc2)cccc4.O1CCCC1.[Ru]12345[NH](C6c7c([CH]4=[CH]5c4c6cccc4)cccc7)[C@H]4CCCC[C@@H]4[NH]1C1c4c([CH]2=[CH]3c2c1cccc2)cccc4.O1CCCC1
Title of publication	Insights into metal-ligand hydrogen transfer: a square-planar ruthenate complex supported by a tetradentate amino-amido-diolefin ligand
Authors of publication	Demyan E. Prokopchuk; Alan J. Lough; Rafael E. Rodriguez-Lugo; Robert H. Morris; Hansjorg Grutzmacher
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6138
a	9.121 ± 0.002 Å
b	15.475 ± 0.003 Å
c	21.72 ± 0.005 Å
α	90°
β	92.615 ± 0.005°
γ	90°
Cell volume	3062.5 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.1213
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
204124 (current)	2017-12-10	cif/7/ Updating space group information in entries 7118109, 7118110, 7119054, 7119055, 7119056, 7155082, 7219647.	7119056.cif
183993	2016-06-27	cif/ Adding structures of 7119055, 7119056, 7119057 via cif-deposit CGI script.	7119056.cif