Crystallography Open Database

Information card for entry 7112123

Preview

Coordinates	7112123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 B F4 N O5
Calculated formula	C23 H18 B F4 N O5
SMILES	Oc1ccc(c2cc([o+]c(c2)c2ccccc2)c2ccccc2)cc1N(=O)=O.[B](F)(F)(F)[F-].O
Title of publication	Turn-on fluorescent probes for nitric oxide sensing based on the ortho-hydroxyamino structure showing no interference with dehydroascorbic acid
Authors of publication	Alicia Beltran; M. Isabel Burguete; Daniel R. Abanades; Dolores Perez-Sala; Santiago V. Luis; Francisco Galindo
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3579
a	7.16287 ± 0.00015 Å
b	14.4364 ± 0.0002 Å
c	20.3056 ± 0.0004 Å
α	90°
β	96.7873 ± 0.0018°
γ	90°
Cell volume	2085.01 ± 0.07 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180235 (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 7/11/21.	7112123.cif
105899	2014-03-14	cif/ Adding structures of 7112123 via cif-deposit CGI script.	7112123.cif