Crystallography Open Database

Information card for entry 7118002

Preview

Coordinates	7118002.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
Duplicate of	7117998
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210724 (current)	2018-09-10	cif/7/11/ Updating bibliography in entries 7117995-7118002. Marking entries 7117995-7117998 as duplicates of entries 7117999-7118002.	7118002.cif
204136	2017-12-10	cif/7/ Updating space group information in entries 7105786, 7106158, 7116079, 7118002, 7118629, 7118630, 7118631, 7119705, 7154994, 7155997, 7155653.	7118002.cif
169751	2015-10-26	cif/ Adding structures of 7117995, 7117996, 7117997, 7117998, 7117999, 7118000, 7118001, 7118002 via cif-deposit CGI script.	7118002.cif