Crystallography Open Database

Information card for entry 4117499

Preview

Coordinates	4117499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H63 Hf2 I N2 O3 Si2
Calculated formula	C44 H63 Hf2 I N2 O3 Si2
SMILES	[Hf]123456789([O]=C%10N([Hf]%11%12%13%14%15%16%17%18%19([c]%20([Si]([c]%21%15[cH]%16[cH]%17[c]%18([cH]%19%21)C(C)(C)C)(C)C)[c]%11([c]%12([c]%13([c]%14%20C)C)C)C)C%10=O)C)(N=C=O)[c]%10([Si]([c]%115[c]6([c]7([c]8([c]9%11C)C)C)C)(C)C)[cH]1[cH]2[c]3([cH]4%10)C(C)(C)C.[I-]
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	11.2581 ± 0.0006 Å
b	13.9369 ± 0.0009 Å
c	17.4621 ± 0.001 Å
α	80.324 ± 0.003°
β	86.219 ± 0.003°
γ	89.165 ± 0.003°
Cell volume	2695 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0685
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
178945 (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 4/11/74.	4117499.cif
74598	2013-03-01	cif/ Adding structures of 4117499 via cif-deposit CGI script.	4117499.cif