Crystallography Open Database

Information card for entry 7044040

Preview

Coordinates	7044040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H70 Mg2 N2 O6
Calculated formula	C42 H70 Mg2 N2 O6
SMILES	c1(c(cc(cc1C(C)(C)C)C)C(C)(C)C)O[Mg]12[O]3CCCC(N(C)C)=[O][Mg]3(Oc3c(cc(cc3C(C)(C)C)C)C(C)(C)C)[O]1CCCC(N(C)C)=[O]2
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	10.455 ± 0.0005 Å
b	11.6723 ± 0.0006 Å
c	17.9485 ± 0.0009 Å
α	90°
β	93.736 ± 0.0007°
γ	90°
Cell volume	2185.67 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	7044040.cif