Crystallography Open Database

Information card for entry 4070860

Preview

Coordinates	4070860.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(eta6-benzoic acid)Ru(eta5-C5Me4CH2OH)]Cl
Formula	C17 H21 Cl O3 Ru
Calculated formula	C17 H21 Cl O3 Ru
SMILES	[Ru]123456789([c]%10([c]2([c]8([c]3([c]1%10C)C)CO)C)C)[cH]1[cH]4[cH]6[cH]9[cH]7[c]51C(=O)O.[Cl-].[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	30.227 ± 0.002 Å
b	7.0623 ± 0.0006 Å
c	15.8241 ± 0.0013 Å
α	90°
β	104.403 ± 0.001°
γ	90°
Cell volume	3271.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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.	4070860.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070860.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070860.cif
42785	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070860 via cif-deposit CGI script.	4070860.cif