Information card for entry 7106845

Structure parameters

• Formula: C28 H26 N6 O10 S4
• Calculated formula: C28 H26 N6 O10 S4
• SMILES: c1c2Sc3cc(Nc4cc(c(cc4N(=O)=O)N(=O)=O)Sc4cccc(Nc1c(cc2N(=O)=O)N(=O)=O)c4)ccc3.O=S(C)C.O=S(C)C
• Title of publication: A new approach to inherent chirality through the N/S ratio and/or the position in mixed heterocalix[4]arenes
• Authors of publication: Jean-Manuel Raimundo; Zhongrui Chen; Olivier Siri
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10410
• a: 24.4209 ± 0.0006 Å
• b: 9.2343 ± 0.0003 Å
• c: 14.7501 ± 0.0004 Å
• α: 90°
• β: 99.044 ± 0.002°
• γ: 90°
• Cell volume: 3284.94 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No