Crystallography Open Database

Information card for entry 4071508

Preview

Coordinates	4071508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H53 N O2 Zr
Calculated formula	C33 H53 N O2 Zr
SMILES	[Zr]12345(Oc6c(C7OC[C@@H]([N]1=7)C(C)(C)C)cc(cc6C(C)(C)C)C(C)(C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)(C)C
Title of publication	Single Diastereomer Half-Sandwich Salicyloxazoline Complexes of Titanium and Zirconium
Authors of publication	Gott, Andrew L.; Clarke, Adam J.; Clarkson, Guy J.; Munslow, Ian J.; Wade, Andrew R.; Scott, Peter
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	12
Pages of publication	2706
a	9.9231 ± 0.0006 Å
b	17.3758 ± 0.0011 Å
c	9.9311 ± 0.0006 Å
α	90°
β	105.171 ± 0.001°
γ	90°
Cell volume	1652.66 ± 0.18 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0899
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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
178604 (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 4/07/15.	4071508.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071508.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071508.cif
43876	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071508 via cif-deposit CGI script.	4071508.cif