Crystallography Open Database

Information card for entry 1514923

Preview

Coordinates	1514923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 B F2 N3
Calculated formula	C16 H14 B F2 N3
SMILES	[B]1(F)([n]2c(=C(c3ccc(C)cc3)c3n1c(N)cc3)ccc2)F
Title of publication	BODIPY based colorimetric fluorescent probe for selective thiophenol detection: theoretical and experimental studies.
Authors of publication	Kand, Dnyaneshwar; Mishra, Pratyush Kumar; Saha, Tanmoy; Lahiri, Mayurika; Talukdar, Pinaki
Journal of publication	The Analyst
Year of publication	2012
Journal volume	137
Journal issue	17
Pages of publication	3921 - 3924
a	15.746 ± 0.003 Å
b	8.9776 ± 0.0018 Å
c	10.2886 ± 0.0019 Å
α	90°
β	99.12 ± 0.004°
γ	90°
Cell volume	1436 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1222
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1907
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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.	1514923.cif
110785	2014-04-20	cif/ Adding structures of 1514923 via cif-deposit CGI script.	1514923.cif