Information card for entry 7114503

Structure parameters

• Formula: C52 H78.1 Cl3.9 N2 O8.7
• Calculated formula: C52 H78.1 Cl3.9 N2 O8.7
• Title of publication: Synthesis and structural analysis of dehydrophenylalanine cyclophanes
• Authors of publication: Gibson (née Thomas), Susan E.; Jones, Jerome O.; Kalindjian, S. Barret; Knight, Jamie D.; Steed, Jonathan W.; Tozer, Matthew J.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1938
• a: 8.1987 ± 0.0004 Å
• b: 8.826 ± 0.0006 Å
• c: 20.8707 ± 0.0013 Å
• α: 101.52 ± 0.04°
• β: 91.999 ± 0.004°
• γ: 113.079 ± 0.003°
• Cell volume: 1350.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1836
• Residual factor for significantly intense reflections: 0.1299
• Weighted residual factors for significantly intense reflections: 0.2724
• Weighted residual factors for all reflections included in the refinement: 0.2976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No