Information card for entry 2227559

Structure parameters

• Chemical name: 3-methylisoquinoline
• Formula: C10 H9 N
• Calculated formula: C10 H9 N
• SMILES: c1nc(cc2ccccc12)C
• Title of publication: Redetermination of 3-methylisoquinoline at 150K
• Authors of publication: Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2768
• a: 6.1991 ± 0.0004 Å
• b: 7.4176 ± 0.0006 Å
• c: 16.5421 ± 0.0012 Å
• α: 90°
• β: 93.438 ± 0.002°
• γ: 90°
• Cell volume: 759.28 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes