Information card for entry 2005862

Structure parameters

• Chemical name: 2-methylperimidinium acetate monohydrate
• Formula: C14 H16 N2 O3
• Calculated formula: C14 H16 N2 O3
• SMILES: [nH]1c([nH+]c2c3c1cccc3ccc2)C.[O-]C(=O)C.O
• Title of publication: 2-Methylperimidinium Acetate Monohydrate
• Authors of publication: Patnaik, S.; Vishnumurthy, K.; Sridhar, M.; Chandrasekhar, S.; Usha, K.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 130 - 132
• a: 8.48 ± 0.002 Å
• b: 7.436 ± 0.002 Å
• c: 20.783 ± 0.002 Å
• α: 90°
• β: 93.5 ± 0.02°
• γ: 90°
• Cell volume: 1308.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0753
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections: 0.1656
• Weighted residual factors for significantly intense reflections: 0.1289
• Goodness-of-fit parameter for all reflections: 1.093
• Goodness-of-fit parameter for significantly intense reflections: 1.026
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuK~α~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No