Information card for entry 7019599

Structure parameters

• Formula: C30 H38 Cl N11 O7 S3
• Calculated formula: C30 H38 Cl N11 O7 S3
• SMILES: S=C(Nc1ccc(cc1)N(=O)=O)NCC[NH+](CCNC(=S)Nc1ccc(cc1)N(=O)=O)CCNC(=S)Nc1ccc(cc1)N(=O)=O.[Cl-].CN(C)C=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: 8.2973 ± 0.0003 Å
• b: 9.0007 ± 0.0004 Å
• c: 12.7365 ± 0.0005 Å
• α: 98.535 ± 0.003°
• β: 98.527 ± 0.002°
• γ: 97.221 ± 0.002°
• Cell volume: 919.58 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1201
• 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