Information card for entry 7019604

Structure parameters

• Formula: C47 H78 F N11 O8 S5
• Calculated formula: C47 H78 F N11 O8 S5
• SMILES: S=C(NCCN(CCNC(=S)Nc1ccc(N(=O)=O)cc1)CCNC(=S)Nc1ccc(N(=O)=O)cc1)Nc1ccc(N(=O)=O)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.S(=O)(C)C.[F-].S(=O)(C)C
• 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: 35.832 ± 0.003 Å
• b: 13.5139 ± 0.0014 Å
• c: 27.699 ± 0.003 Å
• α: 90°
• β: 117.856 ± 0.007°
• γ: 90°
• Cell volume: 11858 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1284
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2458
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No