Information card for entry 7203744

Structure parameters

• Common name: binicotinic acid dihydrate
• Formula: C12 H12 N2 O6
• Calculated formula: C12 H12 N2 O6
• SMILES: O=C(c1c(c2c(cncc2)C(=O)O)cc[nH+]c1)[O-].O.O
• Title of publication: Protonation-assisted spontaneous resolution: formation of a homochiral 2D interpenetrated hydrogen-bonded network from 4,4?-binicotinic acid under highly acidic conditions
• Authors of publication: Custelcean, Radu; Gorbunova, Maryna G.
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 49
• Pages of publication: 297
• a: 8.5479 ± 0.0008 Å
• b: 15.9729 ± 0.0014 Å
• c: 9.6655 ± 0.0008 Å
• α: 90°
• β: 110.722 ± 0.002°
• γ: 90°
• Cell volume: 1234.3 ± 0.19 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No