Information card for entry 4505335

Structure parameters

• Formula: C13 H23 N3 O4
• Calculated formula: C13 H23 N3 O4
• SMILES: O=C([O-])c1cc(N)ccc1.O.O.[NH+]12CCN(CC1)CC2
• 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: 14.295 ± 0.0009 Å
• b: 11.766 ± 0.0007 Å
• c: 9.813 ± 0.0014 Å
• α: 90 ± 0.008°
• β: 116.214 ± 0.007°
• γ: 90 ± 0.005°
• Cell volume: 1480.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No