Crystallography Open Database

Information card for entry 1515237

Preview

Coordinates	1515237.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(indolo)(benzo)borole
Chemical name	(indolo)(benzo)borole
Formula	C24 H22 B N
Calculated formula	C24 H22 B N
SMILES	B1(c2c(c3c1c1c(n3C)cccc1)cccc2)c1c(cc(cc1C)C)C
Title of publication	Heteroarene-fused boroles: what governs the antiaromaticity and Lewis acidity of the borole skeleton?
Authors of publication	Iida, Azusa; Sekioka, Anna; Yamaguchi, Shigehiro
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	5
Pages of publication	1461
a	22.546 ± 0.004 Å
b	22.546 ± 0.004 Å
c	7.1203 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3619.4 ± 1.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515237.cif
110909	2014-04-20	cif/ Adding structures of 1515236, 1515237, 1515238, 1515239 via cif-deposit CGI script.	1515237.cif