Crystallography Open Database

Information card for entry 4072869

Preview

Coordinates	4072869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H53 N3 O6 P2 Ru
Calculated formula	C53 H53 N3 O6 P2 Ru
SMILES	c1(ccccc1)[P](c1ccccc1)(c1cc2ccccc2c(=O)[nH]1)[Ru]12([O]=C(C)C=C(C)O1)(OC(=CC(C)=[O]2)C)[P](c1ccccc1)(c1ccccc1)c1cccc(n1)NC(=O)C(C)(C)C
Title of publication	Self-Assembled Bidentate Ligands for Ruthenium-Catalyzed Hydration of Nitriles
Authors of publication	Šmejkal, Tomáš; Breit, Bernhard
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	9
Pages of publication	2461
a	12.3933 ± 0.0004 Å
b	15.1408 ± 0.0007 Å
c	16.126 ± 0.0007 Å
α	72.2107 ± 0.0018°
β	68.953 ± 0.002°
γ	72.576 ± 0.002°
Cell volume	2627.06 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
178617 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/28.	4072869.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072869.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072869.cif
46042	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072869, 4072870 via cif-deposit CGI script.	4072869.cif