Information card for entry 7229188

Structure parameters

• Formula: C12 H16 N2 O8 P2
• Calculated formula: C12 H16 N2 O8 P2
• SMILES: c1[nH+]ccc(/C=C/c2cc[nH+]cc2)c1.[O-]P(=O)(O)O.O=P(O)([O-])O
• Title of publication: Synthon trends according to acid strength and geometry in salts of N-heterocyclic bases
• Authors of publication: Valdo, Ana Karoline Silva Medanha; Sarotti, Ariel Marcelo; Martins, Felipe Terra
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.264 ± 0.0007 Å
• b: 4.7949 ± 0.0003 Å
• c: 17.7033 ± 0.0013 Å
• α: 90°
• β: 90.536 ± 0.002°
• γ: 90°
• Cell volume: 786.35 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No