Crystallography Open Database

Information card for entry 4081379

Preview

Coordinates	4081379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H55 I N4 P2 Ru
Calculated formula	C50 H55 I N4 P2 Ru
SMILES	[I-].[P](c1ccccc1)(c1ccccc1)([RuH](=C1N(C(=C(C)N1C)C)C)(=C1N(C(=C(C)N1C)C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Synthesis and Small Molecule Reactivity oftrans-Dihydride Isomers of Ru(NHC)2(PPh3)2H2(NHC = N-Heterocyclic Carbene)
Authors of publication	Davies, Caroline J. E.; Lowe, John P.; Mahon, Mary F.; Poulten, Rebecca C.; Whittlesey, Michael K.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	17
Pages of publication	4927
a	17.886 ± 0.0005 Å
b	11.528 ± 0.0004 Å
c	12.189 ± 0.0005 Å
α	90°
β	112.726 ± 0.002°
γ	90°
Cell volume	2318.13 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
178702 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/13.	4081379.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4081379.cif
89217	2013-10-09	cif/ Adding structures of 4081375, 4081376, 4081377, 4081378, 4081379, 4081380, 4081381, 4081382 via cif-deposit CGI script.	4081379.cif