Information card for entry 2242603

Structure parameters

• Common name: Cinnarizinium 3,5-dinitrosalicylate
• Chemical name: 4-(Diphenylmethyl)-1-(3-phenylprop-2-en-1-yl)piperazin-1-ium 2-carboxy-4,6-dinitrophenolate
• Formula: C33 H32 N4 O7
• Calculated formula: C33 H32 N4 O7
• SMILES: [NH+]1(C/C=C/c2ccccc2)CCN(CC1)C(c1ccccc1)c1ccccc1.[O-]c1c(C(=O)O)cc(N(=O)=O)cc1N(=O)=O
• Title of publication: A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
• Authors of publication: Fábry, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1344 - 1357
• a: 14.5648 ± 0.0003 Å
• b: 12.9374 ± 0.0003 Å
• c: 16.1619 ± 0.0003 Å
• α: 90°
• β: 103.9 ± 0.001°
• γ: 90°
• Cell volume: 2956.22 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No