Information card for entry 4500980

Structure parameters

• Chemical name: phenanthridinium oxalate
• Formula: C15 H11 N O4
• Calculated formula: C15 H11 N O4
• SMILES: OC(=O)C(=O)[O-].[nH+]1c2c(c3c(c1)cccc3)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: 5.584 ± 0.001 Å
• b: 10.23 ± 0.002 Å
• c: 10.962 ± 0.002 Å
• α: 75.17 ± 0.03°
• β: 84.53 ± 0.03°
• γ: 86.35 ± 0.03°
• Cell volume: 602.1 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.1378
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No