Crystallography Open Database

Information card for entry 1547594

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Structure parameters

Formula	C53 H63 N3 O2 Si2 Zn
Calculated formula	C53 H63 N3 O2 Si2 Zn
SMILES	[Zn@@]12(Oc3c(cc(cc3C[N]1(CC1O[C@@H]([C@@H]([N]2=1)c1ccccc1)c1ccccc1)CCCC)C)C(c1ccccc1)(c1ccccc1)c1ccccc1)N([Si](C)(C)C)[Si](C)(C)C
Title of publication	Highly Isoselective and Active Zinc Catalysts for rac-Lactide Polymerization: Effect of Pendant Groups of Aminophenolate Ligands
Authors of publication	Kan, Chao; Hu, Jianwen; Huang, Yang; Wang, Haobing; Ma, Haiyan
Journal of publication	Macromolecules
Year of publication	2017
Journal volume	50
Journal issue	20
Pages of publication	7911
a	12.8617 ± 0.0011 Å
b	16.661 ± 0.0015 Å
c	12.9222 ± 0.0011 Å
α	90°
β	116.765 ± 0.002°
γ	90°
Cell volume	2472.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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.	1547594.cif
203996	2017-12-05	cif/ Updating files of 1547592, 1547593, 1547594, 1547595, 1547596, 1547597, 1547598 Original log message: Adding full bibliography for 1547592--1547598.cif.	1547594.cif
201790	2017-10-06	cif/ Adding structures of 1547592, 1547593, 1547594, 1547595, 1547596, 1547597, 1547598 via cif-deposit CGI script.	1547594.cif