Information card for entry 2020588

Structure parameters

• Common name: tryptaminium 3,5-dinitrobenzoate‒quinoline‒water (3/3/2/2)
• Chemical name: Tryptaminium‒3,5-dinitrobenzoate‒quinoline‒water (3/3/2/2)
• Formula: C69 H66 N14 O20
• Calculated formula: C69 H66 N14 O20
• SMILES: O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.[nH]1cc(c2ccccc12)CC[NH3+].[nH]1cc(c2ccccc12)CC[NH3+].[nH]1cc(c2ccccc12)CC[NH3+].n1cccc2ccccc12.n1cccc2ccccc12.O.O
• Title of publication: Crystal structure and hydrogen bonding in the hydrated cocrystalline salt tryptaminium‒3,5-dinitrobenzoate‒quinoline‒water (3/3/2/2)
• Authors of publication: Lynch, Daniel E.; Smith, Graham; Keene, Tony D.; Horton, Peter N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 738 - 742
• a: 14.521 ± 0.0008 Å
• b: 15.5102 ± 0.0009 Å
• c: 15.6438 ± 0.0009 Å
• α: 80.506 ± 0.005°
• β: 88.951 ± 0.005°
• γ: 70.168 ± 0.005°
• Cell volume: 3266.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2187
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes