Information card for entry 7205641

Structure parameters

• Common name: 3,5 lutidinium pamoate DMF solvate
• Formula: C33 H32 N2 O7
• Calculated formula: C33 H32 N2 O7
• SMILES: N(C=O)(C)C.[nH+]1cc(cc(c1)C)C.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C(=O)[O-])C(=O)O
• Title of publication: Solvate formation in lutidinium pamoate salts: a systematic study
• Authors of publication: Wahl, Helene; Haynes, Delia A.; le Roex, Tanya
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2227
• a: 13.8721 ± 0.0011 Å
• b: 12.9708 ± 0.001 Å
• c: 16.9195 ± 0.0014 Å
• α: 90°
• β: 111.337 ± 0.001°
• γ: 90°
• Cell volume: 2835.7 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No