Information card for entry 4511531

Structure parameters

• Chemical name: Ammonium Cyclohexane-3cis,5cis-dicarboxylic acid-1-carboxylate - 18-Crown-6 - Hydrate
• Formula: C21 H41 N O13
• Calculated formula: C21 H41 N O13
• SMILES: O1CCOCCOCCOCCOCCOCC1.[NH4+].[O-]C(=O)C1CC(CC(C(=O)O)C1)C(=O)O.O
• Title of publication: Influence of the Ammonium Cation and 18-Crown-6 Guest on the Supramolecular Networks of 1,3,5-Cyclohexanetricarboxylic Acid
• Authors of publication: Bhogala, Balakrishna R.; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 32 - 35
• a: 25.4695 ± 0.0014 Å
• b: 20.8784 ± 0.0012 Å
• c: 9.6872 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5151.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4504651
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No