Crystallography Open Database

Information card for entry 4081375

Preview

Coordinates	4081375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H56 N4 P2 Ru
Calculated formula	C50 H56 N4 P2 Ru
SMILES	C1(N(C(=C(C)N1C)C)C)=[RuH2]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=C1N(C(=C(C)N1C)C)C)[P](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	11.02 ± 0.0001 Å
b	9.334 ± 0.0002 Å
c	21.803 ± 0.0004 Å
α	90°
β	102.602 ± 0.001°
γ	90°
Cell volume	2188.64 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4081375.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4081375.cif
89217	2013-10-09	cif/ Adding structures of 4081375, 4081376, 4081377, 4081378, 4081379, 4081380, 4081381, 4081382 via cif-deposit CGI script.	4081375.cif