Information card for entry 4501825

Structure parameters

• Common name: Piperazinediium bis(mefenamate) tetrahydrate
• Chemical name: Piperazinediium bis{2-[(2,3-dimethylphenyl)amino]benzoate} tetrahydrate
• Formula: C34 H48 N4 O8
• Calculated formula: C34 H48 N4 O8
• SMILES: c1(c(c(ccc1)C)C)Nc1c(cccc1)C(=O)[O-].[NH2+]1CC[NH2+]CC1.O.O.c1(ccccc1Nc1c(c(ccc1)C)C)C(=O)[O-].O.O
• Title of publication: Persistent CH···π Interactions in Mefenamic Acid Complexes with Cyclic and Acyclic Amines
• Authors of publication: Fonari, Marina S.; Ganin, Eduard V.; Vologzhanina, Anna V.; Antipin, Mikhail Yu.; Kravtsov, Victor Ch.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3647
• a: 6.9297 ± 0.0008 Å
• b: 7.1741 ± 0.0008 Å
• c: 18.621 ± 0.002 Å
• α: 85.995 ± 0.002°
• β: 83.245 ± 0.002°
• γ: 65.812 ± 0.002°
• Cell volume: 838.36 ± 0.16 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: 0.0506
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No