Information card for entry 7019601

Structure parameters

• Formula: C78 H120 N23 O16 P S6
• Calculated formula: C78 H120 N23 O16 P S6
• SMILES: C(CNC(=S)Nc1ccc(cc1)N(=O)=O)N(CCNC(=S)Nc1ccc(cc1)N(=O)=O)CCNC(=S)Nc1ccc(cc1)N(=O)=O.N(=O)(=O)c1ccc(NC(=S)NCCN(CCNC(=S)Nc2ccc(N(=O)=O)cc2)CCNC(=S)Nc2ccc(N(=O)=O)cc2)cc1.[N+](CC)(CC)(CC)CC.O=P([O-])([O-])[O-].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Selective inclusion of PO(4)(3-) within persistent dimeric capsules of a tris(thiourea) receptor and evidence of cation/solvent sealed unimolecular capsules.
• Authors of publication: Dey, Sandeep Kumar; Das, Gopal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 29
• Pages of publication: 8960 - 8972
• a: 19.957 ± 0.003 Å
• b: 19.957 ± 0.003 Å
• c: 14.7921 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5102.1 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2144
• Weighted residual factors for all reflections included in the refinement: 0.2391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No