Information card for entry 4322615

Structure parameters

• Common name: 96198
• Formula: C22 H29 N O13
• Calculated formula: C22 H29 N O13
• SMILES: O=C1c2c3OCCOCCOCCOCCOc4c1c(ccc4)C(=O)c2ccc3.O.O.O.N(=O)(=O)O
• Title of publication: Absence of Hydronium Ion Formation in a Ternary Crown Ether.Mineral Acid.Water Complex: X-ray Crystal Structure of 1,8-Oxybis(ethyleneoxyethyleneoxy)anthracene-9,10-dione.HNO3.3H2O
• Authors of publication: Victor G. Young; Andrew G. Sykes
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 376 - 378
• a: 19.7151 ± 0.0014 Å
• b: 16.4937 ± 0.0012 Å
• c: 7.5239 ± 0.0005 Å
• α: 90°
• β: 96.828 ± 0.001°
• γ: 90°
• Cell volume: 2429.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.151
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections: 0.2151
• Weighted residual factors for significantly intense reflections: 0.1729
• Goodness-of-fit parameter for all reflections: 1.008
• Goodness-of-fit parameter for significantly intense reflections: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No