Information card for entry 7153678

Structure parameters

• Formula: C29 H34 Cl N3 O5
• Calculated formula: C29 H34 Cl N3 O5
• SMILES: [NH+](c2c(ccc3cccc(N(C)C)c23)C(O)(c1ccccc1N(C)C)c1ccccc1)(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Out-Basicity of 1,8-bis(dimethylamino)naphthalene: the experimental and theoretical challenge.
• Authors of publication: Ozeryanskii, Valery A.; Pozharskii, Alexander F.; Antonov, Alexander S.; Filarowski, Alexander
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 2360 - 2369
• a: 21.585 ± 0.001 Å
• b: 7.8022 ± 0.0004 Å
• c: 15.6198 ± 0.0008 Å
• α: 90°
• β: 95.68 ± 0.001°
• γ: 90°
• Cell volume: 2617.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No