Crystallography Open Database

Information card for entry 2108321

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Structure parameters

Formula	C14 H9 F3 I N O
Calculated formula	C14 H9 F3 I N O
SMILES	Ic1cc(NC(=O)c2ccc(cc2)C(F)(F)F)ccc1
Title of publication	Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides
Authors of publication	Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	6
a	4.9085 ± 0.0003 Å
b	4.9644 ± 0.0003 Å
c	26.7593 ± 0.0016 Å
α	90°
β	92.549 ± 0.002°
γ	90°
Cell volume	651.42 ± 0.07 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.0533
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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