Information card for entry 7151517

Structure parameters

• Formula: C31 H39 N3 O6 S3
• Calculated formula: C31 H39 N3 O6 S3
• SMILES: S(=O)(=O)(N1CCN(S(=O)(=O)c2ccc(cc2)C)[C@H]2[C@H](N(S(=O)(=O)c3ccc(cc3)C)CC1)CCCC2)c1ccc(cc1)C
• Title of publication: Structure, modelling and dynamic behaviour of aza- and azaoxamacrocyclic ligands derived from (R,R)-1,2-diaminocyclohexaneElectronic supplementary information (ESI) available: different views of compounds 6, 6a and 6b. See http://www.rsc.org/suppdata/ob/b3/b306963j/
• Authors of publication: Pulacchini, Sonia; Nasser, Rima; Sibbons, Kevin F.; Motevalli, Majid; Hawkes, Geoffrey E.; Kroemer, Romano T.; Bento, Edson S.; Watkinson, Michael
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 22
• Pages of publication: 4058
• a: 22.981 ± 0.003 Å
• b: 13.623 ± 0.003 Å
• c: 10.142 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3175.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No