Information card for entry 7017366

Structure parameters

• Formula: C45 H69 F N12 O6 S3
• Calculated formula: C45 H69 F N12 O6 S3
• SMILES: S=C(Nc1ccc(cc1)N(=O)=O)NCCN(CCNC(=S)Nc1ccc(cc1)N(=O)=O)CCNC(=S)Nc1ccc(cc1)N(=O)=O.[F-].CC#N.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Encapsulation of trivalent phosphate anion within a rigidified π-stacked dimeric capsular assembly of tripodal receptor.
• Authors of publication: Dey, Sandeep Kumar; Das, Gopal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12048 - 12051
• a: 13.0874 ± 0.0004 Å
• b: 13.132 ± 0.0004 Å
• c: 35.75 ± 0.0011 Å
• α: 79.965 ± 0.002°
• β: 86.542 ± 0.003°
• γ: 60.285 ± 0.002°
• Cell volume: 5252.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1979
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2076
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No