Information card for entry 4035815

Structure parameters

• Formula: C62 H80 N8 O8 S2
• Calculated formula: C62 H80 N8 O8 S2
• SMILES: n1c2cccc1C[NH+](Cc1ccccc1)[C@@H]1CCCC[C@H]1N(Cc1ccccc1)Cc1nc(ccc1)C[NH+](Cc1ccccc1)[C@@H]1CCCC[C@H]1N(Cc1ccccc1)C2.S(=O)(=O)([O-])OCC.S(=O)(=O)([O-])OCC.N#CC.N#CC
• Title of publication: Chiral Cryptates Derived from a Hexaazamacrocycle.
• Authors of publication: Gerus, Aleksandra; Ślepokura, Katarzyna; Panek, Jarosław; Turek, Aleksandra; Lisowski, Jerzy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6748 - 6753
• a: 16.703 ± 0.003 Å
• b: 18.692 ± 0.004 Å
• c: 18.76 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5857 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No