Information card for entry 7203745

Structure parameters

• Common name: binicotinic acid hydrochloride dihydrate
• Formula: C12 H13 Cl N2 O6
• Calculated formula: C12 H13 Cl N2 O6
• 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: 10.665 ± 0.006 Å
• b: 6.222 ± 0.003 Å
• c: 11.579 ± 0.006 Å
• α: 90°
• β: 116.74 ± 0.009°
• γ: 90°
• Cell volume: 686.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No