Crystallography Open Database

Information card for entry 1553923

Preview

Structure parameters

Formula	C60 H38 B2 F20 N2
Calculated formula	C60 H38 B2 F20 N2
SMILES	c12ccccc1c1cc3c4ccccc4[C@H](C(C)C)[B](c4c(c(c(c(c4F)F)F)F)F)(c4c(c(c(c(c4F)F)F)F)F)[n]3c[n]1[B]([C@@H]2C(C)C)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1ccccc1.c1ccccc1
Title of publication	Electronic and structural properties of N → B-ladder boranes with high electron affinity
Authors of publication	Grandl, Markus; Sun, Yu; Pammer, Frank
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	3
Pages of publication	336
a	11.196 ± 0.005 Å
b	13.488 ± 0.007 Å
c	19.102 ± 0.011 Å
α	102.11 ± 0.02°
β	104.06 ± 0.02°
γ	108.18 ± 0.02°
Cell volume	2528 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1553923.html