Information card for entry 7118222

Structure parameters

• Formula: C13 H10 F2 N2
• Calculated formula: C13 H10 F2 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: 12.7028 ± 0.0017 Å
• b: 8.3775 ± 0.0008 Å
• c: 11.5509 ± 0.0012 Å
• α: 90°
• β: 117.017 ± 0.005°
• γ: 90°
• Cell volume: 1095.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No