Crystallography Open Database

Information card for entry 1508006

Preview

Coordinates	1508006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H60 Hf2 N2 O Si2
Calculated formula	C41 H60 Hf2 N2 O Si2
SMILES	[Hf]123456789(N[Hf]%10%11%12%13%14%15%16%17%18%19[c]%20([Si]([c]%21%14[c]%15([c]%16([c]%17([c]%18%21C)C)C)C)(C)C)[cH]%10[c]%11([cH]%12[cH]%13%20)C(C)(C%19)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[c]2([cH]3[cH]4%10)C(C)(C)C
Title of publication	Dinitrogen cleavage and functionalization by carbon monoxide promoted by a hafnium complex.
Authors of publication	Knobloch, Donald J.; Lobkovsky, Emil; Chirik, Paul J.
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	1
Pages of publication	30 - 35
a	10.7033 ± 0.0006 Å
b	13.8345 ± 0.0007 Å
c	14.9713 ± 0.0008 Å
α	91.954 ± 0.003°
β	104.98 ± 0.003°
γ	109.366 ± 0.002°
Cell volume	2002.83 ± 0.19 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	0.0847
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508006.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508006.cif
62552	2012-07-09	cif/ Adding structures of 1508006 via cif-deposit CGI script.	1508006.cif