Crystallography Open Database

Information card for entry 1557172

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Structure parameters

Formula	C36 H51 F N2 O2 Zn
Calculated formula	C36 H51 F N2 O2 Zn
SMILES	[Zn]12(Oc3c(cc(cc3C(C)(C)C)C(C)(C)C)C[N]2(C)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)[n]1cc(F)ccc1
Title of publication	Weak Lewis Pairs as Catalysts for Highly Isoselective Ring-Opening Polymerization of Epimerically Labile rac-O-Carboxyanhydride of Mandelic Acid
Authors of publication	Jiang, Jinxing; Cui, Yaqin; Lu, Yaguang; Zhang, Bin; Pan, Xiaobo; Wu, Jincai
Journal of publication	Macromolecules
Year of publication	2020
a	15.3766 ± 0.0002 Å
b	17.6353 ± 0.0003 Å
c	13.571 ± 0.0003 Å
α	90°
β	105.2 ± 0.0018°
γ	90°
Cell volume	3551.32 ± 0.11 Å³
Cell temperature	292.7 ± 0.2 K
Ambient diffraction temperature	292.7 ± 0.2 K
Number of distinct elements	6
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	0.0509
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557172.cif
247328	2020-01-29	cif/ Adding structures of 1557172 via cif-deposit CGI script.	1557172.cif