Crystallography Open Database

Information card for entry 7115408

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Structure parameters

Formula	C17 H22 B F2 N3
Calculated formula	C17 H22 B F2 N3
SMILES	[B]1(F)(F)[n]2cccc2=C(c2n1ccc2)/C=C/N(C(C)C)C(C)C
Title of publication	Meso enamine substituted BODIPYs
Authors of publication	Bhausaheb Dhokale; Thaksen Jadhav; Shaikh M. Mobin; Rajneesh Misra
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	9119
a	9.2376 ± 0.0016 Å
b	14.714 ± 0.0012 Å
c	15.929 ± 0.003 Å
α	90°
β	127.73 ± 0.03°
γ	90°
Cell volume	1712.4 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0632
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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.	7115408.cif
180268	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 7/11/54.	7115408.cif
124936	2014-10-06	cif/ Adding structures of 7115407, 7115408, 7115409, 7115410 via cif-deposit CGI script.	7115408.cif