Information card for entry 2008389

Structure parameters

• Chemical name: 5-(8,8-Dicyanoheptafulven-3-yl)-2-hydroxy-1,3-xylyl-18-crown-5 potassium salt monohydrate
• Formula: C26 H29 K N2 O7
• Calculated formula: C26 H29 K N2 O7
• SMILES: [K]12345Oc6c7cc(cc6C[O]5CC[O]4CC[O]3CC[O]2CC[O]1C7)C1=CC=CC(=C(C#N)C#N)C=C1.O
• Title of publication: 5-(8,8-Dicyanoheptafulven-3-yl)-2-hydroxy-1,3-xylyl-18-crown-5 potassium salt monohydrate
• Authors of publication: Shinya Matsumoto; Kaname Yumura; Hiroyuki Otani; Jin Mizuguchi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 536 - 538
• a: 9.245 ± 0.002 Å
• b: 16.226 ± 0.002 Å
• c: 8.828 ± 0.002 Å
• α: 92.41 ± 0.01°
• β: 98.17 ± 0.02°
• γ: 78.08 ± 0.01°
• Cell volume: 1282.5 ± 0.4 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.0605
• Goodness-of-fit parameter for all reflections: 1.23
• Goodness-of-fit parameter for significantly intense reflections: 1.312
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No