Information card for entry 4505334

Structure parameters

• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: C(=O)(c1cc(ccc1)N)[O-].c1(cccc[nH+]1)N
• 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: 9.6455 ± 0.0005 Å
• b: 10.9229 ± 0.0007 Å
• c: 11.9761 ± 0.0015 Å
• α: 90°
• β: 112.932 ± 0.007°
• γ: 90°
• Cell volume: 1162.04 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0596
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No