Crystallography Open Database

Information card for entry 7023993

Preview

Coordinates	7023993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 B F2 N2 O2
Calculated formula	C21 H21 B F2 N2 O2
SMILES	[B]1(F)(F)[n]2c(cc(c2=C(c2ccc(C(=O)OC)cc2)c2n1c(cc2C)C)C)C
Title of publication	Discovery of polymorphism-dependent emission for crystalline boron-dipyrromethene dye.
Authors of publication	Luo, Geng-Geng; Xia, Jiu-Xu; Fang, Kai; Zhao, Qing-Hua; Wu, Ji-Huai; Dai, Jing-Cao
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	46
Pages of publication	16268 - 16271
a	32.799 ± 0.002 Å
b	7.9896 ± 0.0004 Å
c	7.292 ± 0.0004 Å
α	90°
β	90.511 ± 0.002°
γ	90°
Cell volume	1910.8 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
179944 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/39.	7023993.cif
91619	2013-12-13	cif/ Adding structures of 7023993, 7023994, 7023995 via cif-deposit CGI script.	7023993.cif