Crystallography Open Database

Information card for entry 7010030

Preview

Coordinates	7010030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 Zr
Calculated formula	C32 H40 Zr
SMILES	[Zr]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)(c1ccccc1)c1ccccc1
Title of publication	Influence of a [Me2Si] ansa bridge on the barrier to rotation about the Zr‒phenyl bond and on the generation and reactivity of benzyne intermediates: comparison of the structures and reactivity of [Me2Si(C5Me4)2]Zr(Ph)X and Cp*2Zr(Ph)X (X = H, Cl, Ph)
Authors of publication	Lee, Hyosun; Bridgewater, Brian M.; Parkin, Gerard
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	24
Pages of publication	4490
a	9.3667 ± 0.001 Å
b	16.3096 ± 0.0018 Å
c	34.803 ± 0.004 Å
α	90°
β	92.765 ± 0.002°
γ	90°
Cell volume	5310.6 ± 1 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	3
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	0.0623
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.202
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
179804 (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 7/01/00.	7010030.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010030.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010030.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.	7010030.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010030.cif