Information card for entry 2018667

Structure parameters

• Chemical name: Isoquinolin-5-amine
• Formula: C9 H8 N2
• Calculated formula: C9 H8 N2
• SMILES: n1cc2cccc(N)c2cc1
• Title of publication: Isoquinolin-5-amine
• Authors of publication: Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o392 - o394
• a: 6.0731 ± 0.0015 Å
• b: 14.921 ± 0.004 Å
• c: 16.285 ± 0.004 Å
• α: 90°
• β: 95.686 ± 0.004°
• γ: 90°
• Cell volume: 1468.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes