Information card for entry 7203746

Structure parameters

• Common name: binicotinic acid dihydrochloride
• Formula: C12 H10 Cl2 N2 O4
• Calculated formula: C12 H10 Cl2 N2 O4
• SMILES: c1c(c(cc[nH+]1)c1c(c[nH+]cc1)C(=O)O)C(=O)O.[Cl-].[Cl-]
• 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: 12.9485 ± 0.0018 Å
• b: 5.9793 ± 0.0008 Å
• c: 8.6189 ± 0.0012 Å
• α: 90°
• β: 96.16 ± 0.002°
• γ: 90°
• Cell volume: 663.45 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No