Information card for entry 7028841

Structure parameters

• Formula: C92 H132 F6 N14 O12 Si
• Calculated formula: C92 H132 F6 N14 O12 Si
• SMILES: c1(c(C)c(c(C)c(c1C)CNC(=O)c1ccncc1)CNC(=O)c1ccncc1)CNC(=O)c1ccncc1.F[Si](F)(F)(F)([F-])[F-].[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O.Cc1c(c(c(c(c1CNC(=O)c1ccncc1)C)CNC(=O)c1ccncc1)C)CNC(=O)c1ccncc1.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O
• 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: 12.483 ± 0.002 Å
• b: 12.508 ± 0.003 Å
• c: 16.245 ± 0.003 Å
• α: 104.033 ± 0.004°
• β: 91.958 ± 0.005°
• γ: 101.757 ± 0.005°
• Cell volume: 2399.8 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No