Crystallography Open Database

Information card for entry 7116096

Preview

Coordinates	7116096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H80 Cl2 Mg2 N4
Calculated formula	C56 H80 Cl2 Mg2 N4
SMILES	c1(c(cccc1C(C)C)C(C)C)[N]1=C(C(=[N](c2c(cccc2C(C)C)C(C)C)[Mg]21[Cl][Mg]1([N](c3c(cccc3C(C)C)C(C)C)=C(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)[Cl]2)C)C
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	18.096 ± 0.004 Å
b	18.733 ± 0.004 Å
c	11.813 ± 0.002 Å
α	90°
β	123.1 ± 0.03°
γ	90°
Cell volume	3354.7 ± 1.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	7116096.cif
129041	2014-12-24	cif/ Adding structures of 7116095, 7116096, 7116097, 7116098 via cif-deposit CGI script.	7116096.cif