Information card for entry 4024356

Structure parameters

• Formula: C52 H104 Cl5 N4 Na O8
• Calculated formula: C52 H104 Cl5 N4 Na O8
• SMILES: C1CC[C@H](C[C@H](CC[NH2+]1)C(C)(C)C)C(=O)O.[Cl-].[Cl-].[Na+].[Cl-].[Cl-].[Cl-].CC(C)(C)[C@H]1C[C@H](CCC[NH2+]CC1)C(=O)O.CC(C)(C)[C@H]1C[C@H](CCC[NH2+]CC1)C(=O)O.CC(C)(C)[C@@H]1C[C@@H](CCC[NH2+]CC1)C(=O)O
• Title of publication: Stability of Medium-Bridged Twisted Amides in Aqueous Solutions
• Authors of publication: Michal Szostak; Lei Yao; Jeffrey Aubé
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1869 - 1875
• a: 20.9948 ± 0.0008 Å
• b: 20.9948 ± 0.0008 Å
• c: 6.782 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2989.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No