Crystallography Open Database

Information card for entry 7044044

Preview

Coordinates	7044044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H94 Mg2 N2 O9
Calculated formula	C54 H94 Mg2 N2 O9
SMILES	c1(c(cc(cc1C(C)(C)C)C)C(C)(C)C)O[Mg]12[O]3CCCC(=[O][Mg]3(Oc3c(cc(cc3C(C)(C)C)C)C(C)(C)C)[O]1CCCC(=[O]2)N(C)C)N(C)C.O1CCCC1.O1CCCC1.O1CCCC1
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	23.5726 ± 0.0012 Å
b	15.9574 ± 0.0008 Å
c	16.2479 ± 0.0008 Å
α	90°
β	112.169 ± 0.0007°
γ	90°
Cell volume	5660 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.1837
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
199999 (current)	2017-08-30	cif/ Adding structures of 7044040, 7044041, 7044042, 7044043, 7044044, 7044045, 7044046, 7044047 via cif-deposit CGI script.	7044044.cif