Crystallography Open Database

Information card for entry 4074809

Preview

Coordinates	4074809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 Hf2 N2
Calculated formula	C36 H52 Hf2 N2
SMILES	[cH]12[c]3([c]4([c]5([c]1(C)[Hf]167892345([cH]2[c]1([c]8([c]9([c]72C)C)C)C)[N]1=[N]6[Hf]234567891([cH]1[c]2([c]3([c]4([c]51C)C)C)C)[cH]1[c]6([c]8([c]9([c]71C)C)C)C)C)C)C
Title of publication	N2Hydrogenation Promoted by a Side-On Bound Hafnocene Dinitrogen Complex
Authors of publication	Bernskoetter, Wesley H.; Olmos, Andrea V.; Lobkovsky, Emil; Chirik, Paul J.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	4
Pages of publication	1021
a	11.0398 ± 0.0009 Å
b	13.6317 ± 0.0007 Å
c	21.2557 ± 0.0012 Å
α	90°
β	95.788 ± 0.003°
γ	90°
Cell volume	3182.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1028
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
178637 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/48.	4074809.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074809.cif
48840	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074809 via cif-deposit CGI script.	4074809.cif