Information card for entry 7216171

Structure parameters

• Formula: C60 H76 N4 O18 S4
• Calculated formula: C60 H76 N4 O18 S4
• SMILES: [C@@H]1([C@H](C(=O)N[C@H](C(=O)OC)CSCc2ccccc2)OCCOCCO[C@H]([C@H](C(=O)N[C@H](C(=O)OC)CSCc2ccccc2)OCCOCCO1)C(=O)N[C@H](C(=O)OC)CSCc1ccccc1)C(=O)N[C@H](C(=O)OC)CSCc1ccccc1
• Title of publication: A Doubly Hermaphroditic Chiral Crown Ether
• Authors of publication: Harrowfield, Jack M.; Hirsch, Anna Katharina Herta; sirlin, claude; Lehn, Jean-Marie
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 9.3854 ± 0.0005 Å
• b: 14.0773 ± 0.0006 Å
• c: 14.0972 ± 0.0006 Å
• α: 65.54 ± 0.002°
• β: 70.737 ± 0.002°
• γ: 79.985 ± 0.002°
• Cell volume: 1598.95 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1041
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No