Information card for entry 7107308

Structure parameters

• Common name: 3-picolinium pamoate NMP solvate
• Formula: C36 H37.5 N2.5 O8
• Calculated formula: C28 H24.5 N O7
• SMILES: O=C1N(CCC1)C.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C(=O)O)C(=O)O
• Title of publication: Porous salts based on the pamoate ion
• Authors of publication: Helene Wahl; Delia A. Haynes; Tanya le Roex
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Pages of publication: 1775
• a: 7.6538 ± 0.0007 Å
• b: 10.3862 ± 0.001 Å
• c: 20.0151 ± 0.0019 Å
• α: 89.123 ± 0.001°
• β: 85.401 ± 0.001°
• γ: 74.29 ± 0.001°
• Cell volume: 1526.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0517
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No