Crystallography Open Database

Information card for entry 1514372

Preview

Coordinates	1514372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 B F2 N2 O
Calculated formula	C23 H27 B F2 N2 O
SMILES	n12[B]([n]3c(=C(c4ccc(O)cc4)c1c(c(c2C)CC)C)c(c(c3C)CC)C)(F)F
Title of publication	A highly fluorescent pH sensing membrane for the alkaline pH range incorporating a BODIPY dye.
Authors of publication	Hecht, Mandy; Kraus, Werner; Rurack, Knut
Journal of publication	The Analyst
Year of publication	2013
Journal volume	138
Journal issue	1
Pages of publication	325 - 332
a	10.5132 ± 0.0016 Å
b	10.5783 ± 0.0016 Å
c	19.315 ± 0.002 Å
α	90°
β	97.647 ± 0.009°
γ	90°
Cell volume	2129 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0996
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	0.855
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.	1514372.cif
109995	2014-04-18	cif/ Adding structures of 1514372 via cif-deposit CGI script.	1514372.cif