Crystallography Open Database

Information card for entry 4115421

Preview

Coordinates	4115421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H58 Br N3
Calculated formula	C38 H58 Br N3 Ru2
SMILES	[Ru]123456([Ru]789%10%11%12([N]1(=[C]8([N]27C(C)C)C)C(C)C)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)C#[N]c1c(cc(cc1C)C)C.[Br-]
Title of publication	(η5-C5Me5)Ru(μ2-iPrNC(Me)NiPr)Ru(X)(η5-C5Me5): An Unusual Bonding Mode of μ2-Amidinate Ligand Providing the First Unequivocal Evidence for Coordinating Ability of π-Conjugate Electrons of the Amidinate Ligands to Transition Metals
Authors of publication	Hideo Kondo; Yoshitaka Yamaguchi; Hideo Nagashima
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	500 - 501
a	9.5292 ± 0.0005 Å
b	23.655 ± 0.001 Å
c	17.134 ± 0.001 Å
α	90°
β	103.147 ± 0.002°
γ	90°
Cell volume	3761 ± 0.3 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	223.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115421.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115421.cif
68936	2012-11-27	cif/ Adding structures of 4115421 via cif-deposit CGI script.	4115421.cif