Information card for entry 7028839

Structure parameters

• Formula: C46 H69 F N7 O8
• Calculated formula: C46 H69 F N7 O8
• Title of publication: Encapsulation of [X2(H2O)4]2- (X = F/Cl) clusters by pyridyl terminated tripodal amide receptor in aqueous medium: single crystal X-ray structural evidence.
• Authors of publication: Chakraborty, Sourav; Dutta, Ranjan; Arunachalam, M.; Ghosh, Pradyut
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 5
• Pages of publication: 2061 - 2068
• a: 12.254 ± 0.003 Å
• b: 12.594 ± 0.003 Å
• c: 17.033 ± 0.004 Å
• α: 110.208 ± 0.005°
• β: 95.567 ± 0.006°
• γ: 98.637 ± 0.005°
• Cell volume: 2407.3 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1005
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2835
• Weighted residual factors for all reflections included in the refinement: 0.3015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No