Crystallography Open Database

Information card for entry 7225601

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Structure parameters

Chemical name	(F2_26 or 11-045)
Formula	C13 H9 F2 N O
Calculated formula	C13 H9 F2 N O
SMILES	Fc1c(NC(=O)c2ccccc2)c(F)ccc1
Title of publication	Short C–H⋯F interactions involving the 2,5-difluorobenzene group: understanding the role of fluorine in aggregation and complex C–F/C–H disorder in a 2 × 6 isomer grid
Authors of publication	Mocilac, P.; Osman, I. A.; Gallagher, J. F.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	30
Pages of publication	5764
a	11.0951 ± 0.0003 Å
b	12.1037 ± 0.0003 Å
c	16.9753 ± 0.0003 Å
α	90°
β	94.195 ± 0.002°
γ	90°
Cell volume	2273.54 ± 0.09 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	5
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	0.105
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
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.	7225601.cif
185181	2016-08-07	cif/ Updating files of 7225595, 7225596, 7225597, 7225598, 7225599, 7225600, 7225601, 7225602, 7225603, 7225604, 7225605, 7225606 Original log message: Adding full bibliography for 7225595--7225606.cif.	7225601.cif
183856	2016-06-23	cif/ Adding structures of 7225595, 7225596, 7225597, 7225598, 7225599, 7225600, 7225601, 7225602, 7225603, 7225604, 7225605, 7225606 via cif-deposit CGI script.	7225601.cif