Information card for entry 4500739

Structure parameters

• Formula: C18 H28 N4 O9
• Calculated formula: C18 H28 N4 O9
• SMILES: c1cc(ccc1Cn1c[n+](cc1)CC(=O)[O-])Cn1c[n+](cc1)CC(=O)[O-].O.O.O.O.O
• Title of publication: Generation of Zwitterionic Water Channels: Biszwitterionic Imidazolium Carboxylates as Hydrogen-Bonding Acceptors
• Authors of publication: Kohmoto, Shigeo; Okuyama, Shinpei; Yokota, Nobuyuki,; Takahashi, Masahiro; Kishikawa, Keiki; Masu, Hyuma; Azumaya, Isao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 3698
• a: 27.636 ± 0.007 Å
• b: 4.7444 ± 0.0011 Å
• c: 19.233 ± 0.005 Å
• α: 90°
• β: 122.929 ± 0.002°
• γ: 90°
• Cell volume: 2116.6 ± 0.9 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No