Information card for entry 7204659

Structure parameters

• Formula: C46 H104 N14 O6 S6
• Calculated formula: C46 H100 N14 O6 S6
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.NC(=S)N.NC(=S)N.O=C([O-])c1ccc(C(=O)[O-])cc1.O.S=C(N)N.C(CCC)[N+](CCCC)(CCCC)CCCC.NC(=S)N.NC(=S)N.NC(=S)N.O
• Title of publication: Hydrogen-bonded linear thiourea hexads in tetra-n-butylammonium terephthalate inclusion compounds
• Authors of publication: Babb, Jennifer E. V.; Burke, Nichola J.; Burrows, Andrew D.; Mahon, Mary F.; Slade, David M. K.
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 39
• Pages of publication: 226
• a: 8.4989 ± 0.0003 Å
• b: 10.4456 ± 0.0004 Å
• c: 19.6071 ± 0.0007 Å
• α: 102.094 ± 0.001°
• β: 95.528 ± 0.001°
• γ: 99.56 ± 0.002°
• Cell volume: 1662.78 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No