Information card for entry 7107309

Structure parameters

• Common name: 3-picolinium pamoate NMP solvate after immersion in supercritical CO2
• Formula: C34.75 H35.25 N2.25 O7.75
• 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: 7.6539 ± 0.0011 Å
• b: 10.4086 ± 0.0015 Å
• c: 19.985 ± 0.003 Å
• α: 89.076 ± 0.002°
• β: 85.488 ± 0.002°
• γ: 74.237 ± 0.002°
• Cell volume: 1527.5 ± 0.4 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: 0.0617
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No