Crystallography Open Database

Information card for entry 4074810

Preview

Coordinates	4074810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H56 Hf2 N2
Calculated formula	C36 H56 Hf2 N2
SMILES	[c]12([c]3(C)[c]4([cH]5[HfH]6789%10234([cH]2[c]9([c]6([c]7([c]2%10C)C)C)C)([NH]2[NH]8[HfH]346789%10%112([cH]2[c]%11([c]3([c]%10([c]42C)C)C)C)[cH]2[c]6([c]7([c]8([c]92C)C)C)C)[c]15C)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	22.6682 ± 0.0013 Å
b	24.2123 ± 0.0008 Å
c	24.2123 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	13288.9 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	4074810.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074810.cif
48842	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074810 via cif-deposit CGI script.	4074810.cif