Crystallography Open Database

Information card for entry 7044041

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Structure parameters

Formula	C58 H88 Mg2 O6
Calculated formula	C58 H88 Mg2 O6
SMILES	c1(c(cc(cc1C(C)(C)C)C)C(C)(C)C)O[Mg]1([O](c2ccc(cc2)C(C)(C)C)[Mg](Oc2c(cc(cc2C(C)(C)C)C)C(C)(C)C)([O]1c1ccc(cc1)C(C)(C)C)[O]1CCCC1)[O]1CCCC1
Title of publication	Mono-BHT heteroleptic magnesium complexes: synthesis, molecular structure and catalytic behavior in the ring-opening polymerization of cyclic esters
Authors of publication	Nifant'ev, Ilya E.; Shlyahtin, Andrei V.; Bagrov, Vladimir V.; Minyaev, Mikhail M.; Churakov, Andrei; Karchevsky, Stanislav G.; Birin, Kirill P.; Ivchenko, Pavel V.
Journal of publication	Dalton Trans.
Year of publication	2017
a	11.3771 ± 0.0006 Å
b	11.1182 ± 0.0005 Å
c	23.0252 ± 0.0011 Å
α	90°
β	101.382 ± 0.001°
γ	90°
Cell volume	2855.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0534
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1106
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044041.cif
199999	2017-08-30	cif/ Adding structures of 7044040, 7044041, 7044042, 7044043, 7044044, 7044045, 7044046, 7044047 via cif-deposit CGI script.	7044041.cif