Information card for entry 7107302

Structure parameters

• Common name: 3,4 lutidinium pamoate hydrate diethyl ether solvate
• Formula: C34 H36 N O7.5
• Calculated formula: C30 H26 N O6.5
• SMILES: O.[nH+]1cc(c(cc1)C)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: 21.9738 ± 0.0014 Å
• b: 19.9094 ± 0.0013 Å
• c: 14.7487 ± 0.001 Å
• α: 90°
• β: 114.287 ± 0.001°
• γ: 90°
• Cell volume: 5881.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No