Information card for entry 7052139

Structure parameters

• Formula: C8 H8 N2
• Calculated formula: C8 H8 N2
• SMILES: [nH]1nc(c2c1cccc2)C
• Title of publication: The structure of fluorinated indazoles: the effect of the replacement of a H by a F atom on the supramolecular structure of NH-indazoles
• Authors of publication: Johannes Teichert; Pascal Oulié; Kane Jacob; Laure Vendier; Michel Etienne; Rosa M. Claramunt; Concepción López; Carlos Pérez Medina; Ibon Alkorta; José Elguero
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 936
• a: 8.907 ± 0.0009 Å
• b: 5.6894 ± 0.0008 Å
• c: 13.0599 ± 0.0013 Å
• α: 90°
• β: 90.588 ± 0.012°
• γ: 90°
• Cell volume: 661.78 ± 0.13 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 3
• 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: 0.042
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No