Information card for entry 7118221

Structure parameters

• Formula: C13 H11 F N2
• Calculated formula: C13 H11 F N2
• Title of publication: 'Quasi-isostructural polymorphism' in molecular crystals: inputs from interaction hierarchy and energy frameworks.
• Authors of publication: Dey, Dhananjay; Thomas, Sajesh P.; Spackman, Mark A.; Chopra, Deepak
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2141 - 2144
• a: 10.0641 ± 0.0003 Å
• b: 11.0425 ± 0.0003 Å
• c: 12.1824 ± 0.0003 Å
• α: 114.924 ± 0.001°
• β: 95.055 ± 0.001°
• γ: 111.476 ± 0.001°
• Cell volume: 1094.39 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No