Information card for entry 1564045

Structure parameters

• Formula: C13 H23 N3 O4
• Calculated formula: C13 H23 N3 O4
• SMILES: O=C([O-])[C@@H](n1c[n+](cc1)[C@H](C(=O)[O-])C(C)C)C(C)C.[NH4+]
• Title of publication: Homochiral imidazolium-based dicarboxylate compounds: Structure and solution behaviour
• Authors of publication: Caballero, Pedro; Colodrero, Rosario M.P.; Conejo, María del Mar; Pastor, Antonio; Álvarez, Eleuterio; Montilla, Francisco; Carrasco, Carlos J.; Nicasio, Antonio I.; Galindo, Agustín
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 513
• Pages of publication: 119923
• a: 11.1542 ± 0.0002 Å
• b: 11.1542 ± 0.0002 Å
• c: 12.5224 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1557.99 ± 0.05 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0644
• 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: No