Information card for entry 7204660

Structure parameters

• Formula: C42 H86.66667 N6 O5.33333 S2
• Calculated formula: C42 H86.6667 N6 O5.33333 S2
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.NC(=S)N.O.O.[N+](CCCC)(CCCC)(CCCC)CCCC.NC(=S)N.O=C([O-])c1ccc(cc1)C(=O)[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: 8.581 ± 0.0001 Å
• b: 16.348 ± 0.0002 Å
• c: 27.262 ± 0.0005 Å
• α: 103.653 ± 0.001°
• β: 92.683 ± 0.001°
• γ: 101.473 ± 0.001°
• Cell volume: 3624.36 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No