Crystallography Open Database

Information card for entry 7009977

Preview

Coordinates	7009977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 O8 P W2
Calculated formula	C24 H21 O8 P W2
SMILES	[W]123([P@]4([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[C@]1([C@@H](C)[C@]1([C@@]4(C(=C([C]21=[CH2]3)C)C)C)C)C)(C#[O])(C#C)(C#[O])C#[O].[W]123([P@@]4([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[C@@]1([C@H](C)[C@@]1([C@]4(C(=C([C]21=[CH2]3)C)C)C)C)C)(C#[O])(C#C)(C#[O])C#[O]
Title of publication	On the pathway of the η1‒η5 migration of a Cp* ligand
Authors of publication	Schiffer, Michael; Scheer, Manfred
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	15
Pages of publication	2493
a	16.077 ± 0.003 Å
b	10.499 ± 0.002 Å
c	16.773 ± 0.003 Å
α	90°
β	114.44 ± 0.03°
γ	90°
Cell volume	2577.5 ± 1 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	5
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	0.0511
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
179803 (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 7/00/99.	7009977.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009977.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009977.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009977.cif