Crystallography Open Database

Information card for entry 4303917

Preview

Coordinates	4303917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H39 N O5 Ru
Calculated formula	C30 H39 N O5 Ru
SMILES	[Ru]123(Oc4c(N3c3ccccc3)cc(cc4C(C)(C)C)C(C)(C)C)(OC(=CC(=[O]1)C)C)OC(=CC(=[O]2)C)C
Title of publication	The Semiquinone-Ruthenium Combination as a Remarkably Invariant Feature in the Redox and Substitution Series [Ru(Q)n(acac)3-n]m, n= 1-3; m= (-2), -1, 0, +1, (+2); Q = 4,6-Di-tert-butyl-N-phenyl-o-iminobenzoquinone
Authors of publication	Dipanwita Das; Atanu Kumar Das; Biprajit Sarkar; Tapan Kumar Mondal; Shaikh M. Mobin; Jan Fiedler; Stanislav Záliš; Francisco A. Urbanos; Reyes Jiménez-Aparicio; Wolfgang Kaim; Goutam Kumar Lahiri
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	11853 - 11864
a	8.8841 ± 0.001 Å
b	11.9536 ± 0.0007 Å
c	14.2928 ± 0.0007 Å
α	88.701 ± 0.004°
β	80.169 ± 0.006°
γ	79.386 ± 0.007°
Cell volume	1469.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
179077 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/39.	4303917.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303917.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303917.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4303917.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303917.cif