Information card for entry 4505336

Structure parameters

• Formula: C28 H36 N4 Na0 O21 S3
• Calculated formula: C28 H36 N4 O21 S3
• SMILES: S(=O)(=O)([O-])[O-].S(=O)(=O)(O)[O-].S(=O)(=O)(O)[O-].[NH3+]c1c(C(=O)O)cccc1.[NH3+]c1c(C(=O)O)cccc1.[NH3+]c1c(C(=O)O)cccc1.[NH3+]c1c(C(=O)O)cccc1.O
• Title of publication: Formation of One-Dimensional Water Inside an Organic Solid: Supramolecular Architectures Derived by the Interaction of Aminobenzoic Acids with Nitrogen Bases and H2SO4†
• Authors of publication: Banerjee, Subarna; Murugavel, Ramaswamy
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 545
• a: 7.47 ± 0.001 Å
• b: 11.128 ± 0.001 Å
• c: 22.552 ± 0.002 Å
• α: 85.075 ± 0.007°
• β: 88.712 ± 0.009°
• γ: 72.509 ± 0.008°
• Cell volume: 1781.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No