Crystallography Open Database

Information card for entry 7104042

Preview

Coordinates	7104042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H65 B F4 O1.5 P2 Ru
Calculated formula	C70 H65 B F4 O1.5 P2 Ru
SMILES	[Ru]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)([P](c7ccccc7)(c7ccccc7)c7ccccc7)[c]78[cH]1[cH]2[cH]3[cH]4[c]58[C@H](C=C7)[C@@H]1[C@@H](C)CC2(C=C61)c1ccccc1c1c2cccc1.[B](F)(F)(F)[F-].[Ru]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)([P](c7ccccc7)(c7ccccc7)c7ccccc7)[c]78[cH]1[cH]2[cH]3[cH]4[c]58[C@@H](C=C7)[C@H]1[C@H](C)CC2(C=C61)c1ccccc1c1c2cccc1.[B](F)(F)(F)[F-].C1CCOC1.C1CCOC1.C1CCOC1
Title of publication	Unexpected coupling between an h5-indenyl ligand and alkenyl-vinylidene fragments: Synthesis of unprecedented (h6-indene)-ruthenium(II) metallacycles
Authors of publication	Gimeno Jose; Victorio Cadierno; Salvador Conejero; Josefina Diez; M. Pilar Gamasa; Santiago Garcia-granda
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
a	14.7232 ± 0.0005 Å
b	18.8325 ± 0.0007 Å
c	21.3164 ± 0.0009 Å
α	70.118 ± 0.002°
β	80.999 ± 0.002°
γ	83.676 ± 0.002°
Cell volume	5479.4 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1066
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	0.951
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7104042.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7104042.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104042.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.	7104042.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7104042.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7104042.cif