Crystallography Open Database

Information card for entry 7001932

7001931 << 7001932 >> 7001933

Preview

Coordinates	7001932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 B4 F14 N4 O4 Ru
Calculated formula	C46 H48 B4 F14 N4 O4 Ru
SMILES	[Ru](C#[O])(C#[O])(C#[O])(C#[O])(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B](F)(F)(F)[F][B](F)(F)F.[B](F)(F)(F)[F][B](F)(F)F
Title of publication	N-Heterocyclic carbene-containing ruthenium difluoro complexes and their reactivity towards BF3
Authors of publication	Fawcett, John; Harding, Duncan A. J.; Hope, Eric G.; Singh, Kuldip; Solan, Gregory A.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	34
Pages of publication	6861 - 6870
a	16.579 ± 0.004 Å
b	17.136 ± 0.004 Å
c	17.631 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5009 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
179717 (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 7/00/19.	7001932.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001932.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001932.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.	7001932.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001932.cif