Crystallography Open Database

Information card for entry 4070839

Preview

Coordinates	4070839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H30 N Nb
Calculated formula	C25 H30 N Nb
SMILES	C(C)(N=[Nb](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)(C)C
Title of publication	Isolobal Zwitterionic Niobium and Tantalum Imido and Zirconium Monocyclopentadienyl Complexes: Theoretical and Methyl Methacrylate Polymerization Studies
Authors of publication	Arteaga-Müller, Rocío; Sánchez-Nieves, Javier; Ramos, Javier; Royo, Pascual; Mosquera, Marta E. G.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	7
Pages of publication	1417
a	11.2683 ± 0.0013 Å
b	11.2683 ± 0.0014 Å
c	10.2514 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	1127.3 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
178597 (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 4/07/08.	4070839.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070839.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070839.cif
42744	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070839 via cif-deposit CGI script.	4070839.cif