Information card for entry 7223723

Structure parameters

• Chemical name: 4-dimethylaminopyridium naphthalaldehydate.naphthalaldehydic acidDMAP.14.15
• Formula: C31 H26 N2 O6
• Calculated formula: C31 H26 N2 O6
• SMILES: [O-]C(=O)c1cccc2cccc(c12)C=O.O=C1OC(O)c2cccc3cccc1c23.[nH+]1ccc(N(C)C)cc1
• Title of publication: Two modes of peri-interaction between an aldehyde group and a carboxylate anion in naphthalaldehydate salts
• Authors of publication: Saritemur, Gizem; Nomen Miralles, Laura; Husson, Deborah; Pitak, Mateusz B.; Coles, Simon J.; Wallis, John D.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 948
• a: 15.3271 ± 0.0004 Å
• b: 8.3575 ± 0.0003 Å
• c: 20.696 ± 0.0006 Å
• α: 90°
• β: 105.966 ± 0.003°
• γ: 90°
• Cell volume: 2548.81 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No