Information card for entry 7210456

Structure parameters

• Common name: NooF
• Formula: C12 H8.97 Cl0.03 F N2 O
• Calculated formula: C12 H8.968 Cl0.032 F N2 O
• Title of publication: Structures and conformational analysis of a 3 x 3 isomer grid of nine N-(fluorophenyl)pyridinecarboxamides
• Authors of publication: Mocilac, Pavle; Lough, Alan J.; Gallagher, John F.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1899
• a: 4.803 ± 0.0004 Å
• b: 19.1318 ± 0.0018 Å
• c: 10.8759 ± 0.0008 Å
• α: 90°
• β: 99.276 ± 0.005°
• γ: 90°
• Cell volume: 986.32 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1325
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No