Information card for entry 7028840

Structure parameters

• Formula: C46 H72 Cl N7 O6
• Calculated formula: C46 H72 Cl N7 O6
• SMILES: Cc1c(c(C)c(c(c1CNC(=O)c1ccncc1)C)CNC(=O)c1ccncc1)CNC(=O)c1ccncc1.[Cl-].C(CCC)[N+](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: 12.243 ± 0.0017 Å
• b: 12.9014 ± 0.0018 Å
• c: 15.817 ± 0.002 Å
• α: 71.15 ± 0.003°
• β: 87.662 ± 0.004°
• γ: 88.303 ± 0.004°
• Cell volume: 2362 ± 0.6 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: 0.1017
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No