Crystallography Open Database

Information card for entry 7128228

Preview

Coordinates	7128228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H49 B F20 Mg N2
Calculated formula	C60 H49 B F20 Mg N2
SMILES	[Mg]1234([F]c5c(F)c(c(F)c(F)c5F)[B-](c5c(F)c(F)c(F)c(F)c5F)(c5c(F)c(F)c(F)c(F)c5F)c5c(F)c(F)c(F)c(F)c5F)([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[CH]1=[CH]2C2[CH]3=[CH]4C1C2
Title of publication	Retro-Diels-Alder decomposition of norbornadiene mediated by a cationic magnesium complex.
Authors of publication	Thum, Katharina; Pahl, Jürgen; Eyselein, Jonathan; Elsen, Holger; Langer, Jens; Harder, Sjoerd
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	43
Pages of publication	5278 - 5281
a	40.5682 ± 0.0004 Å
b	14.3248 ± 0.0001 Å
c	21.1084 ± 0.0002 Å
α	90°
β	98.962 ± 0.001°
γ	90°
Cell volume	12117 ± 0.19 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
265857 (current)	2021-06-05	cif/ Updating files of 7128228, 7128229, 7128230, 7128231, 7128232, 7128233, 7128234, 7128235 Original log message: Adding full bibliography for 7128228--7128235.cif.	7128228.cif
264560	2021-04-27	cif/ Adding structures of 7128228, 7128229, 7128230, 7128231, 7128232, 7128233, 7128234, 7128235 via cif-deposit CGI script.	7128228.cif