Information card for entry 7151516

Structure parameters

• Formula: C24 H33 N2 O5.5 S2
• Calculated formula: C24 H33 N2 O5.5 S2
• SMILES: S(=O)(=O)(N1CCOCCN(S(=O)(=O)c2ccc(cc2)C)[C@H]2[C@H]1CCCC2)c1ccc(cc1)C.O
• 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: 14.905 ± 0.008 Å
• b: 17.292 ± 0.003 Å
• c: 9.515 ± 0.002 Å
• α: 90°
• β: 93.09 ± 0.02°
• γ: 90°
• Cell volume: 2448.8 ± 1.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No