Information card for entry 7114510

Structure parameters

• Chemical name: N-2-((3-indolyl)ethyl)aza-15-crown-5.calcium diiodide
• Formula: C20 H40 Ca I2 N2 O9
• Calculated formula: C20 H40 Ca I2 N2 O9
• SMILES: [I-].[I-].[Ca]1234([O]5CC[N]4(CCc4c6c([nH]c4)cccc6)CC[O]3CC[O]2CC[O]1CC5)([OH2])([OH2])[OH2].O.O
• Title of publication: Calcium cation complexation by lariat ether receptors having arene-terminated sidearms
• Authors of publication: Hu, Jiaxin; Barbour, Leonard J.; Ferdani, Riccardo; Gokel, George W.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1806
• a: 9.8848 ± 0.0012 Å
• b: 12.7563 ± 0.0016 Å
• c: 12.3719 ± 0.0016 Å
• α: 90°
• β: 110.326 ± 0.002°
• γ: 90°
• Cell volume: 1462.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No