Crystallography Open Database

Information card for entry 4070859

Preview

Coordinates	4070859.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(Cp*OH)Ru(benzene)]Cl
Formula	C16 H21 Cl O Ru
Calculated formula	C16 H21 Cl O Ru
SMILES	[c]12([c]3([Ru]456789%102([c]1([c]4([c]35C)C)C)[cH]1[cH]7[cH]9[cH]%10[cH]8[cH]61)C)C[OH].[Cl-]
Title of publication	[(η5-C5Me4CH2R)Ru(η6-arene)]+and [(η5-C5Me4CH2R)Ru(CH3CN)3]+Compounds Possessing Pendant Arms
Authors of publication	Fairchild, Robert M.; Holman, K. Travis
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	8
Pages of publication	1823
a	9.0438 ± 0.0005 Å
b	13.2365 ± 0.0007 Å
c	12.6151 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1510.13 ± 0.14 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	5
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.023
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.0466
Weighted residual factors for all reflections included in the refinement	0.0474
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178597 (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 4/07/08.	4070859.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070859.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070859.cif
42782	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070859 via cif-deposit CGI script.	4070859.cif