Crystallography Open Database

Information card for entry 7227557

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Structure parameters

Formula	C21 H27 B F2 N2 O
Calculated formula	C21 H27 B F2 N2 O
SMILES	F[B]1(F)[n]2c(=C(c3n1c(c(c3C)/C=C/C(=O)CC(C)C)C)C)c(cc2C)C
Title of publication	Managing nucleophilic addition reactions to tune the physical properties of 2-substituted pentamethylBODIPY derivatives
Authors of publication	Sritharan, S. R.; Hussein, B. A.; Machin, D. D.; El-Aooiti, M. A.; Adjei, J. A.; Singh, J. K.; Pau, J. T. H.; Dhindsa, J. S.; Lough, A. J.; Koivisto, B. D.
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	15
Pages of publication	8922
a	8.5314 ± 0.0008 Å
b	10.7672 ± 0.0009 Å
c	21.276 ± 0.002 Å
α	90°
β	96.381 ± 0.007°
γ	90°
Cell volume	1942.3 ± 0.3 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	6
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	0.0835
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227557.cif
191051	2017-01-28	cif/ Adding structures of 7227556, 7227557 via cif-deposit CGI script.	7227557.cif