Crystallography Open Database

Information card for entry 4080780

Preview

Coordinates	4080780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H58 N2 O2 Zr
Calculated formula	C45 H58 N2 O2 Zr
SMILES	c12c(cc(cc1N1C=3N(CC1)c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[Zr]3(Cc1ccccc1)(Cc1ccccc1)O2)C(C)(C)C)C(C)(C)C
Title of publication	Neutral and Cationic N-Heterocyclic Carbene Zirconium and Hafnium Benzyl Complexes: Highly Regioselective Oligomerization of 1-Hexene with a Preference for Trimer Formation
Authors of publication	Dagorne, Samuel; Bellemin-Laponnaz, Stéphane; Romain, Charles
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	9
Pages of publication	2736
a	9.8633 ± 0.0002 Å
b	13.92 ± 0.0002 Å
c	30.643 ± 0.0005 Å
α	90°
β	102.249 ± 0.001°
γ	90°
Cell volume	4111.42 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
178696 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/07.	4080780.cif
87282	2013-07-14	cif/ Adding structures of 4080779, 4080780, 4080781 via cif-deposit CGI script.	4080780.cif