Information card for entry 7052848

Structure parameters

• Formula: C7 H6 N2
• Calculated formula: C7 H6 N2
• SMILES: [nH]1ncc2ccccc12
• Title of publication: The chiral structure of 1H-indazoles in the solid state: a crystallographic, vibrational circular dichroism and computational study
• Authors of publication: González, J. J. L.; Ureña, F. P.; Moreno, J. R. A.; Mata, I.; Molins, E.; Claramunt, R. M.; López, C.; Alkorta, I.; Elguero, J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 749
• a: 7.4285 ± 0.0004 Å
• b: 5.748 ± 0.0002 Å
• c: 7.6305 ± 0.0004 Å
• α: 90°
• β: 118.462 ± 0.006°
• γ: 90°
• Cell volume: 286.43 ± 0.03 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No