Crystallography Open Database

Information card for entry 7008286

Preview

Coordinates	7008286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 B10 Ru
Calculated formula	C24 H34 B10 Ru
SMILES	[Ru]123456789%10([C]%11%12([BH]%13%141[BH]1%15%16%12[BH]%122%11[BH]2%114[BH]41%12[BH]1%12%16[BH]%16%14%15[C]%143%13([BH]352[BH]1%16%14[BH]%114%123)c1ccccc1)c1ccccc1)[c]1([cH]6[cH]7[c]8([cH]9[cH]%101)C)C(C)C
Title of publication	Synthetic, spectroscopic, computational and structural studies of some 13-vertex ruthenacarboranes.
Authors of publication	Burke, Anthony; Ellis, David; Ferrer, Daniel; Ormsby, Daniel L.; Rosair, Georgina M.; Welch, Alan J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	9
Pages of publication	1716 - 1721
a	12.1178 ± 0.0014 Å
b	18.2437 ± 0.0018 Å
c	23.447 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5183.5 ± 1 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
179786 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/82.	7008286.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008286.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008286.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7008286.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.	7008286.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008286.cif