Crystallography Open Database

Information card for entry 1520587

1520586 << 1520587 >> 1520588

Preview

Coordinates	1520587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H45.67 Al N2 O3
Calculated formula	C29 H41 Al N2 O3
SMILES	[Al]123(OC(C)C)[N]4(Cc5c(O1)c(cc(c5)C)C)CCC[C@H]4[C@@H]1[N]2(CCC1)Cc1c(O3)c(cc(c1)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	26.2561 ± 0.0001 Å
b	26.2561 ± 0.0001 Å
c	26.2561 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	18100.5 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1671
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
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.	1520587.cif
139371	2015-06-19	cif/ Adding structures of 1520580, 1520581, 1520582, 1520583, 1520584, 1520585, 1520586, 1520587, 1520588 via cif-deposit CGI script.	1520587.cif