Crystallography Open Database

Information card for entry 1544589

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Structure parameters

Formula	C80 H100 N4 O4 Zn2
Calculated formula	C80 H100 N4 O4 Zn2
SMILES	[Zn]123(Oc4c(C[NH]2[C@H]2CCCC[C@@H]2[N]3(C)C)cc(cc4C(C)(c2ccccc2)C)C(C)(C)c2ccccc2)[O]([Zn]23(Oc4c(C[NH]2[C@@H]2CCCC[C@H]2[N]3(C)C)cc(cc4C(C)(C)c2ccccc2)C(C)(C)c2ccccc2)[O]1Cc1ccccc1)Cc1ccccc1
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	12.0439 ± 0.0015 Å
b	12.0523 ± 0.0015 Å
c	13.1052 ± 0.0016 Å
α	91.335 ± 0.003°
β	107.129 ± 0.003°
γ	109.096 ± 0.003°
Cell volume	1702.7 ± 0.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0777
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544589.cif
188519	2016-11-17	cif/ Adding structures of 1544588, 1544589, 1544590, 1544591 via cif-deposit CGI script.	1544589.cif