Crystallography Open Database

Information card for entry 1503173

Preview

Coordinates	1503173.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyridoCF3BF2
Chemical name	trifluoromethylpyridomethene
Formula	C13 H7 B F5 N3
Calculated formula	C13 H7 B F5 N3
SMILES	F[B]1(F)n2c(=C(c3[n]1cc(C(F)(F)F)cc3)C#N)cccc2
Title of publication	Synthesis and fluorescence properties of a pyridomethene-BF2 complex.
Authors of publication	Kubota, Yasuhiro; Tsuzuki, Toshihiro; Funabiki, Kazumasa; Ebihara, Masahiro; Matsui, Masaki
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	18
Pages of publication	4010 - 4013
a	8.39 ± 0.004 Å
b	28.706 ± 0.012 Å
c	20.46 ± 0.009 Å
α	90°
β	93.631 ± 0.006°
γ	90°
Cell volume	4918 ± 4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.2027
Residual factor for significantly intense reflections	0.099
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1805
Goodness-of-fit parameter for all reflections included in the refinement	1.195
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.	1503173.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503173.cif
37060	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503173 via cif-deposit CGI script.	1503173.cif