Information card for entry 7212720

Structure parameters

• Chemical name: 6-hydroxy-2-naphthoic acid 1,4-diazabicyclo[2.2.2]octane salt
• Formula: C17 H23 N2 O4.5
• Calculated formula: C17 H23 N2 O4.5
• SMILES: [NH+]12CCN(CC1)CC2.[O-]C(=O)c1ccc2c(ccc(O)c2)c1.O.O
• Title of publication: Inclusion compounds of hydroxynaphthoic acids: co-crystal vs. salt formation
• Authors of publication: Jacobs, Ayesha; Nassimbeni, Luigi R.; Ramon, Gaëlle; Sebogisi, Baganetsi K.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3065
• a: 9.188 ± 0.0018 Å
• b: 10.003 ± 0.002 Å
• c: 35.207 ± 0.007 Å
• α: 90°
• β: 91.23 ± 0.03°
• γ: 90°
• Cell volume: 3235 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No