Information card for entry 7209724

Structure parameters

• Common name: 2-picolinium pamoate NMP solvate
• Formula: C34 H32 N2 O7
• Calculated formula: C34 H32 N2 O7
• SMILES: Oc1c(cc2ccccc2c1Cc1c(O)c(cc2c1cccc2)C(=O)[O-])C(=O)O.O=C1N(C)CCC1.[nH+]1c(C)cccc1
• Title of publication: Hydrate formation in pyridinium pamoate salts
• Authors of publication: Wahl, Helene; Haynes, Delia A.; Roex, Tanya le
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 2450
• a: 13.7002 ± 0.001 Å
• b: 13.2762 ± 0.001 Å
• c: 16.7596 ± 0.0012 Å
• α: 90°
• β: 112.418 ± 0.001°
• γ: 90°
• Cell volume: 2818 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No