Information card for entry 4100885

Structure parameters

• Formula: C0.69 H0.38 F0.07 N0.03 O0.12 Ru0.02 S0.02
• Calculated formula: C0.448258 H0.545455 F0.0113636 O0.0568182 Ru0.0227273 S0.00333333
• Title of publication: Selective anion encapsulation by a metalated cryptophane with a pi-acidic interior.
• Authors of publication: Fairchild, Robert M.; Holman, K. Travis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 47
• Pages of publication: 16364 - 16365
• a: 16.672 ± 0.003 Å
• b: 31.875 ± 0.006 Å
• c: 16.47 ± 0.003 Å
• α: 90°
• β: 105.04 ± 0.003°
• γ: 90°
• Cell volume: 8453 ± 3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 7
• 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: 0.0676
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No