Crystallography Open Database

Information card for entry 4078080

Preview

Coordinates	4078080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H63 Cl3 N2 O2 Zr
Calculated formula	C43 H63 Cl3 N2 O2 Zr
SMILES	[Zr]1(Cl)(Cl)(Cl)(Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(Nc2c(C(C)C)cccc2C(C)C)=[N]1c1c(C(C)C)cccc1C(C)C)[O]1CCCC1
Title of publication	Synthesis and Structural Diversity of Group 4 Metal Complexes with Multidentate Tethered Phenoxy-Amidine and Phenoxy-Amidinate Ligands
Authors of publication	Kirillov, Evgeny; Roisnel, Thierry; Carpentier, Jean-François
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3228
a	16.165 ± 0.0007 Å
b	19.8104 ± 0.001 Å
c	27.4099 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	8777.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	45
Hermann-Mauguin space group symbol	I 2 c b
Hall space group symbol	I -2a 2
Residual factor for all reflections	0.1399
Residual factor for significantly intense reflections	0.1289
Weighted residual factors for significantly intense reflections	0.1998
Weighted residual factors for all reflections included in the refinement	0.2036
Goodness-of-fit parameter for all reflections included in the refinement	1.363
Diffraction radiation probe	x-ray
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
178669 (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 4/07/80.	4078080.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078080.cif
57693	2012-05-18	cif/ Adding structures of 4078073, 4078074, 4078075, 4078076, 4078077, 4078078, 4078079, 4078080, 4078081, 4078082 via cif-deposit CGI script.	4078080.cif