Information card for entry 7231738

Structure parameters

• Chemical name: 3-(3-methylimidazolium-1-yl)propanoate dihydrate
• Formula: C7 H14 N2 O4
• Calculated formula: C7 H14 N2 O4
• Title of publication: Computational and analytical approaches for investigating hydrates: the neat and hydrated solid-state forms of 3-(3-methylimidazolium-1-yl)propanoate
• Authors of publication: Braun, Doris E.; Lampl, Martin; Wurst, Klaus; Kahlenberg, Volker; Griesser, Ulrich J.; Schottenberger, Herwig
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 48
• Pages of publication: 7826
• a: 7.3825 ± 0.0004 Å
• b: 8.417 ± 0.0004 Å
• c: 8.8371 ± 0.0004 Å
• α: 113.255 ± 0.001°
• β: 105.18 ± 0.001°
• γ: 95.99 ± 0.002°
• Cell volume: 473.36 ± 0.04 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No