Crystallography Open Database

Information card for entry 1504765

Preview

Coordinates	1504765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H23 B Br2 F2 N4
Calculated formula	C31 H23 B Br2 F2 N4
SMILES	n1ccc(cc1)/C=C/c1[n]2c(=C(c3ccccc3)c3n(c(c(Br)c3C)/C=C/c3ccncc3)[B]2(F)F)c(c1Br)C
Title of publication	Bidirectional switching of near IR emitting boradiazaindacene fluorophores.
Authors of publication	Deniz, Erhan; Isbasar, G. Ceyda; Bozdemir, O. Altan; Yildirim, Leyla T.; Siemiarczuk, Aleksander; Akkaya, Engin U.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	16
Pages of publication	3401 - 3403
a	8.52 ± 0.002 Å
b	12.605 ± 0.002 Å
c	12.968 ± 0.002 Å
α	92.105 ± 0.013°
β	97.36 ± 0.016°
γ	95.41 ± 0.014°
Cell volume	1373.4 ± 0.4 Å³
Cell temperature	295 ± 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 significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.2135
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1504765.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504765.cif
42346	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504765 via cif-deposit CGI script.	1504765.cif