Information card for entry 7212231

Structure parameters

• Formula: C19 H33 N5 O6
• Calculated formula: C19 H33 N5 O6
• SMILES: n1cc(cc(c1)C(=O)[O-])C(=O)[O-].C1CN2CC[NH+]1CC2.N12CC[NH+](CC1)CC2.O.O
• Title of publication: Mechanochemical preparation of adducts (co-crystals and molecular salts) of 1,4-diazabicyclo-[2.2.2]-octane with aromatic polycarboxylic acids
• Authors of publication: Marivel, Samipillai; Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2107
• a: 9.3743 ± 0.0007 Å
• b: 10.3573 ± 0.0006 Å
• c: 12.2042 ± 0.0007 Å
• α: 84.468 ± 0.005°
• β: 83.268 ± 0.005°
• γ: 67.587 ± 0.007°
• Cell volume: 1086.15 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1207
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No