Information card for entry 4504652

Structure parameters

• Chemical name: Hydroxylammonium Cyclohexane-3cis,5cis-dicarboxylic acid-1-carboxylate - 18-Crown-6
• Formula: C21 H39 N O13
• Calculated formula: C21 H39 N O13
• SMILES: OC(=O)C1CC(C(=O)[O-])CC(C1)C(=O)O.O[NH3+].O1CCOCCOCCOCCOCCOCC1
• 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: 16.3863 ± 0.0015 Å
• b: 17.7514 ± 0.0016 Å
• c: 9.1467 ± 0.0009 Å
• α: 90°
• β: 101.239 ± 0.002°
• γ: 90°
• Cell volume: 2609.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0586
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No