Information card for entry 7212864

Structure parameters

• Formula: C7 H4 F2 N2 O
• Calculated formula: C7 H4 F2 N2 O
• Title of publication: Fast degenerate double proton transfer in the solid state between two indazolinone tautomers
• Authors of publication: Pérez-Torralba, Marta; López, Concepción; Pérez-Medina, Carlos; Claramunt, Rosa M.; Pinilla, Elena; Torres, M. Rosario; Alkorta, Ibon; Elguero, José
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4052
• a: 9.0766 ± 0.0007 Å
• b: 11.6167 ± 0.0009 Å
• c: 12.4603 ± 0.001 Å
• α: 90°
• β: 103.471 ± 0.002°
• γ: 90°
• Cell volume: 1277.67 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No