Crystallography Open Database

Information card for entry 1544588

Preview

Coordinates	1544588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H48 N2 O Zn
Calculated formula	C35 H48 N2 O Zn
SMILES	[Zn]12(Oc3c(cc(cc3C(c3ccccc3)(C)C)C(c3ccccc3)(C)C)C[NH]2[C@@H]2[C@@H]([N]1(C)C)CCCC2)CC
Title of publication	Highly Active Chiral Zinc Catalysts for Immortal Polymerization of β-Butyrolactone Form Melt Processable Syndio-Rich Poly(hydroxybutyrate)
Authors of publication	Ebrahimi, Tannaz; Aluthge, Dinesh C.; Hatzikiriakos, Savvas G.; Mehrkhodavandi, Parisa
Journal of publication	Macromolecules
Year of publication	2016
a	8.453 ± 0.0014 Å
b	18.142 ± 0.003 Å
c	10.3805 ± 0.0015 Å
α	90°
β	97.637 ± 0.004°
γ	90°
Cell volume	1577.8 ± 0.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0649
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation probe	x-ray
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
188519 (current)	2016-11-17	cif/ Adding structures of 1544588, 1544589, 1544590, 1544591 via cif-deposit CGI script.	1544588.cif