Information card for entry 7212722

Structure parameters

• Common name: 2C11H8O3.C6H12N2
• Chemical name: 3-hydroxy-2-naphthoic acid 1,4-diazabicyclo[2.2.2]octane salt
• Formula: C28 H28 N2 O6
• Calculated formula: C28 H28 N2 O6
• SMILES: OC(=O)c1cc2ccccc2cc1O.[O-]C(=O)c1cc2ccccc2cc1O.[NH+]12CCN(CC1)CC2
• 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: 8.6982 ± 0.0017 Å
• b: 11.373 ± 0.002 Å
• c: 11.82 ± 0.002 Å
• α: 85.52 ± 0.03°
• β: 81.69 ± 0.03°
• γ: 87.04 ± 0.03°
• Cell volume: 1152.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1777
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No