Information card for entry 2204610

Structure parameters

• Chemical name: 1,8-anthraquinono-18-crown-5 monohydrate
• Formula: C22 H24 O8
• Calculated formula: C22 H24 O8
• SMILES: O=C1c2c3OCCOCCOCCOCCOc4c1c(ccc4)C(=O)c2ccc3.O
• Title of publication: 1,8-Anthraquinono-18-crown-5 monohydrate
• Authors of publication: Weber, Edwin; Kunze, Denise; Seichter, Wilhelm
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2331 - o2333
• a: 7.441 ± 0.001 Å
• b: 11.502 ± 0.002 Å
• c: 12.492 ± 0.002 Å
• α: 98.8 ± 0.03°
• β: 106 ± 0.03°
• γ: 95.47 ± 0.03°
• Cell volume: 1004.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes