Crystallography Open Database

Information card for entry 4107748

Preview

Coordinates	4107748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 Zr
Calculated formula	C25 H34 Zr
SMILES	[cH]12[cH]3[Zr]456789%10%11%12%132([cH]1[c]14[c]5([cH]%13[c]%10([c]91[cH]38)C(C)C)C(C)C)[c]1([c]6([c]7(C)[c]%12([c]%111C)C)C)C
Title of publication	Indenyl Zirconium Dinitrogen Chemistry: N2 Coordination to an Isolated Zirconium Sandwich and Synthesis of Side-on, End-on Dinitrogen Compounds
Authors of publication	Doris Pun; Emil Lobkovsky; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	6047 - 6054
a	12.4012 ± 0.0003 Å
b	16.6358 ± 0.0006 Å
c	10.2988 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2124.68 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178823 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/77.	4107748.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107748.cif
55897	2012-05-07	cif/ Adding structures of 4107748 via cif-deposit CGI script.	4107748.cif