Crystallography Open Database

Information card for entry 7110346

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Structure parameters

Formula	C21.5 H13 B Cl F2 N3 O
Calculated formula	C21.5 H13 B Cl F2 N3 O
SMILES	ClCCl.F[B]1(F)[n]2c(N=C3c4cc5c(cc4C(=O)N13)cccc5)ccc1c2cccc1
Title of publication	Boron-pyridyl-imino-isoindoline dyes: facile synthesis and photophysical properties
Authors of publication	Hui Liu; Hua Lu; Jing Xu; Zhipeng Liu; Zhifang Li; John Mack; Zhen Shen
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	1074
a	15.707 ± 0.0017 Å
b	15.0371 ± 0.0016 Å
c	16.4939 ± 0.0018 Å
α	90°
β	112.855 ± 0.002°
γ	90°
Cell volume	3589.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110346.cif
182221	2016-04-20	cif/7 Fixing Z values and formulae	7110346.cif
180217	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/03.	7110346.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110346.cif
94644	2014-01-27	cif/ Adding structures of 7110344, 7110345, 7110346 via cif-deposit CGI script.	7110346.cif