Information card for entry 7212228

Structure parameters

• Common name: Isophthalic acid DABCO
• Formula: C14 H18 N2 O4
• Calculated formula: C14 H18 N2 O4
• SMILES: c1c(cccc1C(=O)O)C(=O)O.C1CN2CCN1CC2
• 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: 17.216 ± 0.003 Å
• b: 6.674 ± 0.001 Å
• c: 23.473 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2697 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1838
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No