Crystallography Open Database

Information card for entry 7009566

Preview

Coordinates	7009566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H45 O4 P Ru
Calculated formula	C45 H45 O4 P Ru
SMILES	[Ru]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)([C](=CC(=O)OC)=[C]1=C(c1ccccc1)C=C2C(=O)OCC)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
Title of publication	Oligomerisation of alkynes at a pentamethylcyclopentadienylruthenium centre †
Authors of publication	Bruce, Michael I.; Hall, Ben C.; Skelton, Brian W.; White, Allan H.; Zaitseva, Natasha N.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	14
Pages of publication	2279
a	22.793 ± 0.016 Å
b	18.423 ± 0.019 Å
c	9.378 ± 0.007 Å
α	76.63 ± 0.07°
β	83.96 ± 0.06°
γ	84.66 ± 0.07°
Cell volume	3800 ± 6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.086
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections	1.403
Goodness-of-fit parameter for all reflections included in the refinement	1.547
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7009566.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009566.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009566.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009566.cif