Crystallography Open Database

Information card for entry 7010194

Preview

Coordinates	7010194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H20 O9 Ru3
Calculated formula	C38 H20 O9 Ru3
SMILES	[Ru]123([Ru]456(C#[O])(C#[O])(C1=O)[C]2(=[C]4([C]15[Ru]24(C#[O])(C#[O])(C#[O])[C]([C]36=1)(=[C]12[CH]4C=CC=C1)c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
Title of publication	Reactivity of multi-site bound allenylidene towards alkynes and silica gel †
Authors of publication	Charmant, Jonathan P. H.; King, Philip J.; Quesada-Pato, Roberto; Sappa, Enrico; Schaefer, Carsten
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	1
Pages of publication	46
a	13.279 ± 0.002 Å
b	17.3738 ± 0.0016 Å
c	15.161 ± 0.002 Å
α	90°
β	102.732 ± 0.009°
γ	90°
Cell volume	3411.7 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0342
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
179805 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/01.	7010194.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010194.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010194.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7010194.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.	7010194.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010194.cif