Crystallography Open Database

Information card for entry 1520588

1520587 << 1520588 >> 1520589

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Coordinates	1520588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H48 N2 O4 Ti
Calculated formula	C32 H48 N2 O4 Ti
SMILES	[Ti]123(OC(C)C)(OC(C)C)Oc4c(cc(cc4C[N]42CCC[C@H]4[C@@H]2[N]3(CCC2)Cc2cc(cc(c2O1)C)C)C)C
Title of publication	Metal influence on the iso- and hetero-selectivity of complexes of bipyrrolidine derived salan ligands for the polymerisation of rac-lactide
Authors of publication	Jones, Matthew D.; Brady, Lauren; McKeown, Paul; Buchard, Antoine; Schäfer, Pascal M.; Thomas, Lynne H.; Mahon, Mary F.; Woodman, Timothy J.; Lowe, John P.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	8
Pages of publication	5034
a	13.7916 ± 0.0002 Å
b	12.9946 ± 0.0002 Å
c	17.548 ± 0.0003 Å
α	90°
β	102.79 ± 0.002°
γ	90°
Cell volume	3066.86 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0632
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1651
Weighted residual factors for all reflections included in the refinement	0.1698
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
153075 (current)	2015-08-08	cif/ Updating files of 1520580, 1520581, 1520582, 1520583, 1520584, 1520585, 1520586, 1520587, 1520588 Original log message: Adding full bibliography for 1520580--1520588.cif.	1520588.cif
139371	2015-06-19	cif/ Adding structures of 1520580, 1520581, 1520582, 1520583, 1520584, 1520585, 1520586, 1520587, 1520588 via cif-deposit CGI script.	1520588.cif