Crystallography Open Database

Information card for entry 4071507

Preview

Coordinates	4071507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H53 Cl2 N O2 Zr
Calculated formula	C37 H53 Cl2 N O2 Zr
SMILES	[Zr]12345(Cl)(Cl)(Oc6c(cc(cc6C6OC[C@@H]([N]1=6)C(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.Cc1ccccc1
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	9.861 ± 0.003 Å
b	16.787 ± 0.005 Å
c	22.046 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3649.4 ± 1.8 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4071507.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071507.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071507.cif
43875	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071507 via cif-deposit CGI script.	4071507.cif