Crystallography Open Database

Information card for entry 7112283

Preview

Coordinates	7112283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 B Br F2 N2
Calculated formula	C22 H24 B Br F2 N2
SMILES	Brc1c(c2n([B]([n]3c(c(c(c3=C2c2ccccc2C)C)CC)C)(F)F)c1C)C
Title of publication	Axially chiral BODIPYs.
Authors of publication	Lerrick, Reinner I.; Winstanley, Thomas P. L.; Haggerty, Karen; Wills, Corinne; Clegg, William; Harrington, Ross W.; Bultinck, Patrick; Herrebout, Wouter; Benniston, Andrew C.; Hall, Michael J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2014
Journal volume	50
Journal issue	36
Pages of publication	4714 - 4716
a	11.2831 ± 0.0003 Å
b	11.2485 ± 0.0002 Å
c	15.7815 ± 0.0004 Å
α	90°
β	92.037 ± 0.002°
γ	90°
Cell volume	2001.69 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
180236 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112283.cif
109259	2014-04-10	cif/ Adding structures of 7112283, 7112284 via cif-deposit CGI script.	7112283.cif