Information card for entry 4500981

Structure parameters

• Chemical name: phenanthridinium oxalate monohydrate
• Formula: C15 H13 N O5
• Calculated formula: C15 H13 N O5
• SMILES: [O-]C(=O)C(=O)O.O.[nH+]1cc2c(c3c1cccc3)cccc2
• Title of publication: Neutral and Ionic Supramolecular Complexes of Phenanthridine and Some Common Dicarboxylic Acids: Hydrogen Bond and Melting Point Considerations
• Authors of publication: Orola, Liana; Veidis, Mikelis V.; Mutikainen, Ilpo; Sarcevica, Inese
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 4009
• a: 7.557 ± 0.002 Å
• b: 9.469 ± 0.002 Å
• c: 18.562 ± 0.004 Å
• α: 90°
• β: 95.51 ± 0.03°
• γ: 90°
• Cell volume: 1322.1 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0803
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0274
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No