Information card for entry 7017365

Structure parameters

• Formula: C30 H37 N11 O7 S3
• Calculated formula: C30 H37 N11 O7 S3
• SMILES: S=C(Nc1ccc(cc1)N(=O)=O)NCCN(CCNC(=S)Nc1ccc(cc1)N(=O)=O)CCNC(=S)Nc1ccc(cc1)N(=O)=O.CN(C)C=O
• 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: 9.3675 ± 0.0005 Å
• b: 10.44 ± 0.0006 Å
• c: 19.5297 ± 0.0011 Å
• α: 94.671 ± 0.004°
• β: 92.962 ± 0.004°
• γ: 110.626 ± 0.003°
• Cell volume: 1774.95 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1576
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2071
• Weighted residual factors for all reflections included in the refinement: 0.2445
• 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