Crystallography Open Database

Information card for entry 7115410

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Structure parameters

Formula	C16 H18 B F2 N3
Calculated formula	C16 H18 B F2 N3
SMILES	[B]1(F)(F)[n]2cccc2=C(c2n1ccc2)/C=C/N1CCCCC1
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	7.8218 ± 0.0004 Å
b	23.1144 ± 0.0009 Å
c	8.5337 ± 0.0004 Å
α	90°
β	110.867 ± 0.006°
γ	90°
Cell volume	1441.66 ± 0.13 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	0.0445
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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.	7115410.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.	7115410.cif
124936	2014-10-06	cif/ Adding structures of 7115407, 7115408, 7115409, 7115410 via cif-deposit CGI script.	7115410.cif