Crystallography Open Database

Information card for entry 7117998

Preview

Coordinates	7117998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H20 B N
Calculated formula	C31 H20 B N
SMILES	[B]12(c3c(cccc3c3c4c2cccc4ccc3)c2c3c1cccc3ccc2)[n]1ccccc1
Title of publication	A boron-doped helicene as a highly soluble, benchtop-stable green emitter
Authors of publication	Schickedanz, Kai; Trageser, Timo; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2015
Journal volume	51
Journal issue	87
Pages of publication	15808 - 15810
a	48.2907 ± 0.0017 Å
b	48.2907 ± 0.0017 Å
c	48.2907 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	112614 ± 7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	219
Hermann-Mauguin space group symbol	F -4 3 c
Hall space group symbol	F -4a 2 3
Residual factor for all reflections	0.114
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	0.941
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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