Crystallography Open Database

Information card for entry 4068902

Preview

Coordinates	4068902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H88 N4 O2 Ru
Calculated formula	C61 H87 N4 O2 Ru
Title of publication	Sequential Formation of [Ru(IPr)2(CO)H(OH2)]+and [Ru(IPr)(η6-C6H6)(CO)H]+upon Protonation of Ru(IPr)2(CO)H(OH) (IPr = 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)
Authors of publication	Saker, Olly; Mahon, Mary F.; Warren, John E.; Whittlesey, Michael K.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	6
Pages of publication	1976
a	12.987 ± 0.0001 Å
b	20.607 ± 0.0002 Å
c	21.251 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5687.26 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178579 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/89.	4068902.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068902.cif
40032	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068902, 4068903, 4068904 via cif-deposit CGI script.	4068902.cif