Crystallography Open Database

Information card for entry 4130834

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Structure parameters

Formula	C30 H44 Cl3 Mg N3 O
Calculated formula	C30 H44 Cl3 Mg N3 O
SMILES	[Mg]123(Cl)Oc4c(C[N]52[C@@H]([C@@H]2[N]1(CCC2)Cc1[n]3cccc1)CCC5)cc(cc4C(C)(C)C)C(C)(C)C.ClCCl
Title of publication	Tailor-Made Stereoblock Copolymers of Poly(lactic acid) by a Truly Living Polymerization Catalyst.
Authors of publication	Rosen, Tomer; Goldberg, Israel; Venditto, Vincenzo; Kol, Moshe
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	37
Pages of publication	12041 - 12044
a	7.9066 ± 0.0005 Å
b	17.551 ± 0.0013 Å
c	22.4279 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3112.3 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.1718
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4130834.cif
241194	2019-11-25	cif/ Adding structures of 4130834 via cif-deposit CGI script.	4130834.cif