Information card for entry 7110405

Structure parameters

• Formula: C56 H95 F12 N3 Na2 O12 P2
• Calculated formula: C56 H55 F12 N3 Na2 O12 P2
• SMILES: [P]([F][Na]1([OH2][Na]34567[O]8c9c%10cc(cc9COCc2c([O]5CC(=[O]6)N(CC)CC)c(COCc5c([O]4CC(=[O]7)N(C(C(N(C(=[O]3)C=8)CC)C)C)CC)c(C[O]1C%10)cc(c5)C(C)(C)C)cc(c2)C(C)(C)C)C(C)(C)C)[OH]C)(F)(F)(F)(F)F.[P](F)(F)(F)(F)(F)[F-].OC
• Title of publication: A ‘toothpaste tube’ model for ion transport through trans-membrane channels
• Authors of publication: Cragg, Peter J.; Allen, Marcus C.; Steed, Jonathan W.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 6
• Pages of publication: 553
• a: 43.506 ± 0.003 Å
• b: 13.866 ± 0.0011 Å
• c: 24.2283 ± 0.0016 Å
• α: 90°
• β: 111.811 ± 0.002°
• γ: 90°
• Cell volume: 13569.5 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1829
• Residual factor for significantly intense reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.2328
• Weighted residual factors for all reflections included in the refinement: 0.2683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No