Crystallography Open Database

Information card for entry 7044045

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Structure parameters

Formula	C38 H62 Mg O4
Calculated formula	C38 H62 Mg O4
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	10.4071 ± 0.0012 Å
b	15.6408 ± 0.0018 Å
c	11.4503 ± 0.0013 Å
α	90°
β	100.837 ± 0.002°
γ	90°
Cell volume	1830.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7044045.cif
199999	2017-08-30	cif/ Adding structures of 7044040, 7044041, 7044042, 7044043, 7044044, 7044045, 7044046, 7044047 via cif-deposit CGI script.	7044045.cif