Crystallography Open Database

Information card for entry 7009563

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Coordinates	7009563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H47 P Ru
Calculated formula	C52 H47 P Ru
SMILES	[Ru]123456(C([CH]2=[CH]1c1ccccc1)=C(c1ccccc1)C#Cc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]3(C)[c]4([c]5(C)[c]61C)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	10.386 ± 0.004 Å
b	20.927 ± 0.006 Å
c	37.598 ± 0.014 Å
α	90°
β	90.31 ± 0.03°
γ	90°
Cell volume	8172 ± 5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections	1.689
Goodness-of-fit parameter for all reflections included in the refinement	1.689
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.	7009563.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009563.cif
63665	2012-08-05	cif/4 Adding bibliographic data to some JACS-2005 entries	7009563.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009563.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009563.cif