Information card for entry 7019600

Structure parameters

• Formula: C54 H69 N20 O19 P S6
• Calculated formula: C54 H62 N20 O19 P S6
• SMILES: S=C(NCC[NH+](CCNC(=S)Nc1ccc(cc1)N(=O)=O)CCNC(=S)Nc1ccc(cc1)N(=O)=O)Nc1ccc(cc1)N(=O)=O.S=C(Nc1ccc(cc1)N(=O)=O)NCC[NH+](CCNC(=S)Nc1ccc(cc1)N(=O)=O)CCNC(=S)Nc1ccc(N(=O)=O)cc1.P(=O)(O)([O-])[O-].O.O.O
• 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: 14.2058 ± 0.0008 Å
• b: 15.0756 ± 0.0009 Å
• c: 19.4881 ± 0.0011 Å
• α: 100.526 ± 0.004°
• β: 109.789 ± 0.004°
• γ: 100.26 ± 0.004°
• Cell volume: 3728.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3243
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2104
• Weighted residual factors for all reflections included in the refinement: 0.2413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No