Crystallography Open Database

Information card for entry 7023995

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Structure parameters

Formula	C21 H21 B F2 N2 O2
Calculated formula	C21 H21 B F2 N2 O2
SMILES	[B]1([n]2c(cc(c2=C(c2ccc(C(=O)OC)cc2)c2n1c(cc2C)C)C)C)(F)F
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	8.3318 ± 0.0013 Å
b	12.0855 ± 0.0017 Å
c	18.61 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1873.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7023995.cif
179944	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.	7023995.cif
91619	2013-12-13	cif/ Adding structures of 7023993, 7023994, 7023995 via cif-deposit CGI script.	7023995.cif