Information card for entry 7019603

Structure parameters

• Formula: C59 H102 N12 O10 S4
• Calculated formula: C59 H102 N12 O10 S4
• SMILES: S(=O)(=O)([O-])[O-].S=C(NCCN(CCNC(=S)Nc1ccc(cc1)N(=O)=O)CCNC(=S)Nc1ccc(cc1)N(=O)=O)Nc1ccc(cc1)N(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 20.0884 ± 0.0019 Å
• b: 14.6094 ± 0.0013 Å
• c: 24.4952 ± 0.0019 Å
• α: 90°
• β: 101.722 ± 0.005°
• γ: 90°
• Cell volume: 7038.9 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No