Information card for entry 2020744

Structure parameters

• Formula: C12 H9 F N2 O
• Calculated formula: C12 H9 F N2 O
• SMILES: Oc1ccc(N=Nc2ccc(F)cc2)cc1
• Title of publication: Characterization of fluorine-centred `F...O' σ-hole interactions in the solid state
• Authors of publication: Sirohiwal, Abhishek; Hathwar, Venkatesha R.; Dey, Dhananjay; Regunathan, Roshni; Chopra, Deepak
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• a: 9.7681 ± 0.0007 Å
• b: 10.5358 ± 0.0007 Å
• c: 10.574 ± 0.0008 Å
• α: 90°
• β: 114.134 ± 0.004°
• γ: 90°
• Cell volume: 993.1 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes