Crystallography Open Database

Information card for entry 4117500

Preview

Coordinates	4117500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H63 Hf2 N2 O3 Si2
Calculated formula	C45 H63 Hf2 N2 O3 Si2
Title of publication	Studies into the Mechanism of CO-Induced N2 Cleavage Promoted by an Ansa-Hafnocene Complex and C-C Bond Formation from an Observed Intermediate
Authors of publication	Donald J. Knobloch; Scott P. Semproni; Emil Lobkovsky; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	3377 - 3386
a	9.3309 ± 0.0007 Å
b	10.2407 ± 0.0008 Å
c	24.575 ± 0.002 Å
α	85.677 ± 0.003°
β	87.437 ± 0.003°
γ	68.155 ± 0.003°
Cell volume	2173.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0414
Weighted residual factors for all reflections included in the refinement	0.044
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178946 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/75.	4117500.cif
74600	2013-03-01	cif/ Adding structures of 4117500 via cif-deposit CGI script.	4117500.cif