Crystallography Open Database

Information card for entry 7053087

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Structure parameters

Formula	C18 H17 B Cl F2 N3
Calculated formula	C18 H17 B Cl F2 N3
SMILES	Clc1c(C2=c3[n](c(cc3C)C)[B](F)(F)n3c2c(cc3C)C)ccnc1
Title of publication	meso-Pyridyl BODIPYs with tunable chemical, optical and electrochemical properties
Authors of publication	Bartelmess, Juergen; Weare, Walter W.; Latortue, Narah; Duong, Christina; Jones, Daniel S.
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	9
Pages of publication	2663
a	7.3678 ± 0.0001 Å
b	22.1323 ± 0.0003 Å
c	10.9276 ± 0.0002 Å
α	90°
β	109.642 ± 0.002°
γ	90°
Cell volume	1678.24 ± 0.05 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053087.cif
180084	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30.	7053087.cif
87716	2013-08-27	cif/ Adding structures of 7053086, 7053087 via cif-deposit CGI script.	7053087.cif