Crystallography Open Database

Information card for entry 7116131

Preview

Coordinates	7116131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H36 N2 O2
Calculated formula	C26 H36 N2 O2
SMILES	c1(c(cc(cc1CN1[C@@H]([C@H]2N(Cc3c(c(cc(c3)C)C)O)CCC2)CCC1)C)C)O
Title of publication	Zirconium complexes of bipyrrolidine derived salan ligands for the isoselective polymerisation of rac-lactide
Authors of publication	Matthew D. Jones; Stuart L. Hancock; Paul McKeown; Pascal M. Schafer; Antoine Buchard; Lynne H. Thomas; Mary F. Mahon; John P. Lowe
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15967
a	5.3824 ± 0.0003 Å
b	7.5543 ± 0.0003 Å
c	13.7185 ± 0.0007 Å
α	84.481 ± 0.004°
β	81.449 ± 0.005°
γ	83.467 ± 0.004°
Cell volume	546.23 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116131.cif
129085	2014-12-26	cif/ Adding structures of 7116131, 7116132, 7116133, 7116134 via cif-deposit CGI script.	7116131.cif