Crystallography Open Database

Information card for entry 4337163

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Structure parameters

Formula	C40 H74 Mg3 N4 O6
Calculated formula	C40 H74 Mg3 N4 O6
SMILES	[Mg]123([N](CC[O]1[Mg]145[N](CC[O]4[Mg]4([N](CC[O]24)(C)C)(Oc2c(cccc2C(C)C)C(C)C)[O]35CC[N]1(C)C)(C)C)(C)C)Oc1c(cccc1C(C)C)C(C)C
Title of publication	Trinuclear and Tetranuclear Magnesium Alkoxide Clusters as Highly Active Initiators for Ring-Opening Polymerization of l-Lactide.
Authors of publication	Gao, Yuan; Dai, Zhongran; Zhang, Jinjin; Ma, Xinxian; Tang, Ning; Wu, Jincai
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	716 - 726
a	16.0188 ± 0.0002 Å
b	17.3708 ± 0.0002 Å
c	16.2816 ± 0.0002 Å
α	90°
β	93.8503 ± 0.0013°
γ	90°
Cell volume	4520.28 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4337163.cif
179474	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/71.	4337163.cif
106192	2014-03-15	cif/ Adding structures of 4337161, 4337162, 4337163, 4337164, 4337165 via cif-deposit CGI script.	4337163.cif