Crystallography Open Database

Information card for entry 7116098

Preview

Coordinates	7116098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H60 Mg N2 O2
Calculated formula	C36 H60 Mg N2 O2
SMILES	[Mg]1([O](CC)CC)(N(c2c(cccc2C(C)C)C(C)C)C(=C(N1c1c(C(C)C)cccc1C(C)C)C)C)[O](CC)CC
Title of publication	From MgBr via single-electron transfer (SET) to a paramagnetic Mg(II) compound and back to Mg(I): [MgBr(L^1^)^.^]2 and [K(thf)3]2[Mg2(L^1^)2], L^1^ == RN[double bond, length as m-dash]C(Me)C(Me)[double bond, length as m-dash]NR, R == 2,6-diisopropylphenyl
Authors of publication	T. Kruczynski; P. Henke; T. Augenstein; N. Arleth; F. Breher; H. Schnockel
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15677
a	16.25 ± 0.003 Å
b	16.383 ± 0.003 Å
c	26.392 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7026 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
180274 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116098.cif
129041	2014-12-24	cif/ Adding structures of 7116095, 7116096, 7116097, 7116098 via cif-deposit CGI script.	7116098.cif