Crystallography Open Database

Information card for entry 1515714

Preview

Coordinates	1515714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 B Cl2 F2 N3 O2
Calculated formula	C20 H20 B Cl2 F2 N3 O2
SMILES	F[B]1(F)[n]2c(=C(c3ccc(N(=O)=O)cc3)c3n1c(cc3C)C)c(C)cc2C.ClCCl
Title of publication	Modulation of the spectroscopic property of Bodipy derivates through tuning the molecular configuration.
Authors of publication	Chen, Yuting; Wan, Liang; Zhang, Daopeng; Bian, Yongzhong; Jiang, Jianzhuang
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2011
Journal volume	10
Journal issue	6
Pages of publication	1030 - 1038
a	8.3449 ± 0.0007 Å
b	11.6005 ± 0.0008 Å
c	12.081 ± 0.0008 Å
α	100.343 ± 0.006°
β	97.027 ± 0.006°
γ	111.076 ± 0.007°
Cell volume	1051.05 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1719
Weighted residual factors for all reflections included in the refinement	0.1953
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1515714.cif
111988	2014-04-28	cif/ Adding structures of 1515709, 1515710, 1515711, 1515712, 1515713, 1515714 via cif-deposit CGI script.	1515714.cif