Crystallography Open Database

Information card for entry 4117501

Preview

Coordinates	4117501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H78 Hf2 N4 O4 Si2
Calculated formula	C52 H78 Hf2 N4 O4 Si2
SMILES	C12C(N3C(=NC(C)(C)C)O[Hf]456789%10%11%123([c]3([c]5([c]6([c]7([c]83C)C)C)C)[Si](C)(C)[c]39[cH]%10[cH]%11[c]%12([cH]43)C(C)(C)C)[O]=2)=[O][Hf]23456789%10%11([c]%12([c]5([c]4([c]3([c]2%12C)[Si](C)(C)[c]26[cH]7[c]8([cH]9[cH]%102)C(C)(C)C)C)C)C)N1C(=NC(C)(C)C)O%11
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	11.2354 ± 0.0004 Å
b	13.7569 ± 0.0004 Å
c	20.0187 ± 0.001 Å
α	83.601 ± 0.002°
β	77.383 ± 0.002°
γ	87.862 ± 0.002°
Cell volume	3000.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0307
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4117501.cif
74601	2013-03-01	cif/ Adding structures of 4117501 via cif-deposit CGI script.	4117501.cif