Crystallography Open Database

Information card for entry 4125246

Preview

Coordinates	4125246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H58 Mg2 N4
Calculated formula	C46 H58 Mg2 N4
SMILES	[Mg]1(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)[Mg]1N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C
Title of publication	Addition of Carbon-Fluorine Bonds to a Mg(I)-Mg(I) Bond: An Equivalent of Grignard Formation in Solution.
Authors of publication	Bakewell, Clare; White, Andrew J. P.; Crimmin, Mark R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	39
Pages of publication	12763 - 12766
a	13.4857 ± 0.0006 Å
b	8.272 ± 0.0004 Å
c	19.9081 ± 0.0008 Å
α	90°
β	101.058 ± 0.004°
γ	90°
Cell volume	2179.59 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187891 (current)	2016-11-06	cif/ Updating files of 4125246, 4125247, 4125248, 4125249, 4125250, 4125251, 4125252 Original log message: Adding full bibliography for 4125246--4125252.cif.	4125246.cif
186743	2016-09-24	cif/ Adding structures of 4125246, 4125247, 4125248, 4125249, 4125250, 4125251, 4125252 via cif-deposit CGI script.	4125246.cif