Crystallography Open Database

Information card for entry 1513644

Preview

Coordinates	1513644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 B F5 N2
Calculated formula	C14 H14 B F5 N2
SMILES	[B]1(F)(F)[n]2c(C)cc(C)c2=C(C(F)(F)F)c2n1c(cc2C)C
Title of publication	Aggregation-induced emission enhancement of a meso-trifluoromethyl BODIPY via J-aggregation
Authors of publication	Choi, Sohee; Bouffard, Jean; Kim, Youngmi
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	751
a	6.4922 ± 0.0013 Å
b	12.393 ± 0.002 Å
c	17.163 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1380.9 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1757
Residual factor for significantly intense reflections	0.108
Weighted residual factors for significantly intense reflections	0.2822
Weighted residual factors for all reflections included in the refinement	0.334
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
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.	1513644.cif
105095	2014-03-11	cif/ Adding structures of 1513644, 1513645 via cif-deposit CGI script.	1513644.cif