Information card for entry 7114511

Structure parameters

• Chemical name: N,N-bis-(2-(4-hydroxy)ethyl)-diaza-18crown-6.calcium diiodide
• Formula: C30 H49 Ca I2 N3 O8
• Calculated formula: C30 H49 Ca I2 N3 O8
• 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: 32.992 ± 0.003 Å
• b: 17.5027 ± 0.0015 Å
• c: 12.9431 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7474 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No