Crystallography Open Database

Information card for entry 7207429

7207428 << 7207429 >> 7207430

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Structure parameters

Formula	C15 H9 F6 N O
Calculated formula	C15 H9 F6 N O
SMILES	c1(ccccc1C(F)(F)F)C(=O)Nc1cc(ccc1)C(F)(F)F
Title of publication	Role of intermolecular interactions involving organic fluorine in trifluoromethylated benzanilides
Authors of publication	Panini, Piyush; Chopra, Deepak
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	6
Pages of publication	1972
a	9.034 ± 0.005 Å
b	13.743 ± 0.005 Å
c	11.372 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1411.9 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7207429.cif
180405	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/74.	7207429.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207429.cif
37641	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7207425, 7207426, 7207427, 7207428, 7207429, 7207430, 7207431, 7207432, 7207433, 7207434 via cif-deposit CGI script.	7207429.cif