Crystallography Open Database

Information card for entry 4126823

Preview

Coordinates	4126823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H70 Mg2 N4
Calculated formula	C60 H70 Mg2 N4
SMILES	[Mg]12(N(C(=CC(=[N]2c2c(cc(cc2C)C)C)C)C)c2c(cc(cc2C)C)C)[CH2](C1(c1ccccc1)c1ccccc1)[Mg]1N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C
Title of publication	Reversible Insertion of a C=C Bond into Magnesium(I) Dimers: Generation of Highly Active 1,2-Dimagnesioethane Compounds.
Authors of publication	Boutland, Aaron; Carroll, Ashlea; Alvarez Lamsfus, Carlos; Stasch, Andreas; Maron, Laurent; Jones, Cameron
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	16.4521 ± 0.0005 Å
b	18.7842 ± 0.0007 Å
c	28.0892 ± 0.0011 Å
α	96.665 ± 0.001°
β	96.453 ± 0.001°
γ	111.654 ± 0.001°
Cell volume	7899.5 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1396
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
204084 (current)	2017-12-09	cif/ Adding structures of 4126823 via cif-deposit CGI script.	4126823.cif