Crystallography Open Database

Information card for entry 4114965

Preview

Coordinates	4114965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51.5 H59 F3 N2 O3 S Ta
Calculated formula	C53 H59 F3 N2 O3 S Ta
Title of publication	Reversible Intramolecular Hydride Transfer between Tantalum and an Aromatic Ring: An η5-Cyclohexadienyl Complex as a Masked Hydride
Authors of publication	John Gavenonis; T. Don Tilley
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	8536 - 8537
a	10.9651 ± 0.0004 Å
b	15.8166 ± 0.0005 Å
c	27.5663 ± 0.0009 Å
α	90°
β	95.869 ± 0.001°
γ	90°
Cell volume	4755.8 ± 0.3 Å³
Cell temperature	158.2 K
Ambient diffraction temperature	158.2 K
Number of distinct elements	7
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	0.0714
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for all reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0357
Weighted residual factors for all reflections included in the refinement	0.0357
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114965.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114965.cif
68349	2012-10-25	cif/ Adding structures of 4114965 via cif-deposit CGI script.	4114965.cif