Crystallography Open Database

Information card for entry 1552413

Preview

Coordinates	1552413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H66 Mg2 N4
Calculated formula	C110 H66 Mg2 N4
SMILES	CC1=[N](c2c(cccc2CC)CC)[Mg]2(N(C(=C1)C)c1c(cccc1CC)CC)[c]13c4c5c6c1c1c7c8[c]23c2c3c4[c]49[c]%10(c5c5c%11c6c6c1c1c7c7c%12c8c2c2c8c3c4c3c4c%10c5c5c%10c%11c6c6c1c1c7c7c%12c2c2c8c3c3c4c5c4c%10c6c1c1c7c2c3c41)[Mg]19N(c2c(cccc2CC)CC)C(=CC(=[N]1c1c(cccc1CC)CC)C)C
Title of publication	Hydrocarbon-soluble, hexaanionic fulleride complexes of magnesium
Authors of publication	Lawrence, Samuel R.; Ohlin, C. André; Cordes, David Bradford; Slawin, Alexandra; Stasch, Andreas
Journal of publication	Chemical Science
Year of publication	2019
a	15.8575 ± 0.0005 Å
b	20.1901 ± 0.0004 Å
c	25.5394 ± 0.0008 Å
α	90°
β	98.745 ± 0.003°
γ	90°
Cell volume	8081.8 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1385
Residual factor for significantly intense reflections	0.1192
Weighted residual factors for significantly intense reflections	0.331
Weighted residual factors for all reflections included in the refinement	0.3459
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
219228 (current)	2019-10-10	cif/ Adding structures of 1552406, 1552407, 1552408, 1552409, 1552410, 1552411, 1552412, 1552413, 1552414 via cif-deposit CGI script.	1552413.cif