Crystallography Open Database

Information card for entry 2108319

Preview

Structure parameters

Formula	C14 H9 F3 I N O
Calculated formula	C14 H9 F3 I N O
SMILES	Ic1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
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	7.9499 ± 0.0004 Å
b	19.6384 ± 0.001 Å
c	8.8397 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1380.08 ± 0.12 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0195
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.0367
Weighted residual factors for all reflections included in the refinement	0.0372
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108319.cif 2108319.hkl
212032	2018-11-17	cif/ hkl/ Adding structures of 2108301, 2108302, 2108303, 2108304, 2108305, 2108306, 2108307, 2108308, 2108309, 2108310, 2108311, 2108312, 2108313, 2108314, 2108315, 2108316, 2108317, 2108318, 2108319, 2108320, 2108321, 2108322, 2108323 via cif-deposit CGI script.	2108319.cif 2108319.hkl