Information card for entry 7019602

Structure parameters

• Formula: C71 H100 N22 O15 S6
• Calculated formula: C71 H100 N22 O15 S6
• SMILES: N(C(=S)Nc1ccc(N(=O)=O)cc1)CCN(CCNC(=S)Nc1ccc(cc1)N(=O)=O)CCNC(=S)Nc1ccc(cc1)N(=O)=O.[O-]C(=O)[O-].C(C)[N+](CC)(CC)CC.C(CNC(=S)Nc1ccc(cc1)N(=O)=O)N(CCNC(=S)Nc1ccc(N(=O)=O)cc1)CCNC(=S)Nc1ccc(cc1)N(=O)=O.C(C)[N+](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: 19.2809 ± 0.0007 Å
• b: 19.063 ± 0.0007 Å
• c: 24.6347 ± 0.0009 Å
• α: 90°
• β: 108.323 ± 0.003°
• γ: 90°
• Cell volume: 8595.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1461
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2088
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No