Crystallography Open Database

Information card for entry 1565587

Preview

Coordinates	1565587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H15 B3 F20 Fe N4
Calculated formula	C40 H15 B3 F20 Fe N4
SMILES	[Fe]123456789%10[B]%11([n]%12n([BH](n%13[n]%11ccc%13)[c]%111[cH]2[cH]3[cH]4[cH]5%11)ccc%12)[c]16[cH]7[cH]8[cH]9[cH]%101.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	A free boratriptycene-type Lewis superacid
Authors of publication	Henkelmann, Marcel; Omlor, Andreas; Bolte, Michael; Schunemann, Volker; Lerner, Hans-Wolfram; Noga, Jozef; Hrobarik, Peter; Wagner, Matthias
Journal of publication	Chemical Science
Year of publication	2021
a	46.3281 ± 0.0016 Å
b	18.1515 ± 0.0006 Å
c	14.1178 ± 0.0005 Å
α	90°
β	105.884 ± 0.003°
γ	90°
Cell volume	11418.7 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
271253 (current)	2021-12-08	cif/ Adding structures of 1565584, 1565585, 1565586, 1565587, 1565588 via cif-deposit CGI script.	1565587.cif