Crystallography Open Database

Information card for entry 4107749

Preview

Coordinates	4107749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H60 N2 Zr2
Calculated formula	C46 H60 N2 Zr2
SMILES	[c]12([cH]3[c]4(c5c1[cH]1[cH](cc5)[Zr]56789%10%111([c]1([cH]5[c]6(c5c1[cH]1[cH]([Zr]6%12%13%142341([N]#[N]7)[c]1(C)[c]6([c]%13([c]%14([c]%121C)C)C)C)cc5)C(C)C)C)[c]1([c]8([c]%10([c]%11([c]91C)C)C)C)C)C(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	13.5456 ± 0.0006 Å
b	17.1401 ± 0.0008 Å
c	18.5216 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4300.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	4107749.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107749.cif
55898	2012-05-07	cif/ Adding structures of 4107749 via cif-deposit CGI script.	4107749.cif