Crystallography Open Database

Information card for entry 1502606

Preview

Coordinates	1502606.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	H_BF2
Formula	C13 H11 B F2 N2 O
Calculated formula	C13 H11 B F2 N2 O
SMILES	[n]12cc(ncc1C=C(O[B]2(F)F)c1ccccc1)C
Title of publication	Synthesis and fluorescence properties of novel pyrazine-boron complexes bearing a β-iminoketone ligand.
Authors of publication	Kubota, Yasuhiro; Hara, Hiroshi; Tanaka, Syunki; Funabiki, Kazumasa; Matsui, Masaki
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	24
Pages of publication	6544 - 6547
a	7.141 ± 0.004 Å
b	7.661 ± 0.004 Å
c	22.911 ± 0.011 Å
α	99.035 ± 0.012°
β	92.721 ± 0.015°
γ	94.612 ± 0.013°
Cell volume	1231.5 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation wavelength	0.71075 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.	1502606.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502606.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502606.cif
35891	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502606 via cif-deposit CGI script.	1502606.cif