Crystallography Open Database

Information card for entry 4070861

Preview

Coordinates	4070861.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(eta6-benzonitrile)Ru(eta5-C5Me4CH2OH)]Cl
Formula	C17 H20 Cl N O Ru
Calculated formula	C17 H20 Cl N O Ru
SMILES	[Ru]123456789([c]%10([cH]1[cH]2[cH]3[cH]4[cH]5%10)C#N)[c]1([c]6([c]7([c]8([c]91CO)C)C)C)C.[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	17.5733 ± 0.0016 Å
b	8.3436 ± 0.0008 Å
c	13.953 ± 0.0013 Å
α	90°
β	126.871 ± 0.001°
γ	90°
Cell volume	1636.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	4070861.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070861.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070861.cif
42788	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070861 via cif-deposit CGI script.	4070861.cif