Crystallography Open Database

Information card for entry 4110829

Preview

Coordinates	4110829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H62 Hf2 N4 O2
Calculated formula	C50 H62 Hf2 N4 O2
SMILES	[Hf]123456789([O]=C%10N%11[Hf]%12%13%14%15%16%17%18%19(OC(=N\c%20ccccc%20)/N%10c%10ccccc%10)(N1%11)([c]1([cH]%14[c]%13([c]%12([c]%151C)C)C)C)[c]1([cH]%18[c]%17([c]%16([c]%191C)C)C)C)([c]1([cH]5[c]4([c]3([c]21C)C)C)C)[c]1([c]6([c]7([c]8([cH]91)C)C)C)C
Title of publication	N-C Bond Formation Promoted by a Hafnocene Dinitrogen Complex: Comparison of Zirconium and Hafnium Congeners
Authors of publication	Wesley H. Bernskoetter; Andrea V. Olmos; Jaime A. Pool; Emil Lobkovsky; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	10696 - 10697
a	12.4523 ± 0.0008 Å
b	14.1355 ± 0.0009 Å
c	15.1817 ± 0.0016 Å
α	101.742 ± 0.004°
β	92.033 ± 0.004°
γ	115.88 ± 0.003°
Cell volume	2330.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
178879 (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 4/11/08.	4110829.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110829.cif
59681	2012-06-13	cif/ Adding structures of 4110829 via cif-deposit CGI script.	4110829.cif