Information card for entry 7210156

Structure parameters

• Common name: 2,6-Difluorobenzamide
• Formula: C7 H5 F2 N O
• Calculated formula: C7 H5 F2 N O
• SMILES: Fc1c(c(F)ccc1)C(=O)N
• Title of publication: Synthon identification in co-crystals and polymorphs with IR spectroscopy. Primary amides as a case study
• Authors of publication: Mukherjee, Arijit; Tothadi, Srinu; Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 4640
• a: 5.1396 ± 0.0015 Å
• b: 12.118 ± 0.004 Å
• c: 11.792 ± 0.003 Å
• α: 90°
• β: 112.482 ± 0.011°
• γ: 90°
• Cell volume: 678.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0393
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No