Information card for entry 4501826

Structure parameters

• Common name: 4,10-diaza-1,7-diazoniacyclododecane bis(mefenamate) dihydrate
• Chemical name: 4,10-diaza-1,7-diazoniacyclododecane bis{2-[(2,3-dimethylphenyl)amino]benzoate} dihydrate
• Formula: C38 H54 N6 O6
• Calculated formula: C38 H54 N6 O6
• SMILES: [O-]C(=O)c1ccccc1Nc1c(c(ccc1)C)C.O=C([O-])c1ccccc1Nc1c(c(ccc1)C)C.[NH2+]1CCNCC[NH2+]CCNCC1.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: 32.809 ± 0.004 Å
• b: 7.6594 ± 0.001 Å
• c: 29.684 ± 0.004 Å
• α: 90°
• β: 104.457 ± 0.002°
• γ: 90°
• Cell volume: 7223.3 ± 1.6 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: 0.0829
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1354
• 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