Information card for entry 4001602

Structure parameters

• Formula: C42.33 H52.67 Br Cl0.67 N O3
• Calculated formula: C42 H52 Br N O3
• Title of publication: Exploring Phase-Transfer Catalysis with Molecular Dynamics and 3D/4D Quantitative Structure−Selectivity Relationships
• Authors of publication: Melville, James L.; Lovelock, Kevin R. J.; Wilson, Claire; Allbutt, Bryan; Burke, Edmund K.; Lygo, Barry; Hirst, Jonathan D.
• Journal of publication: Journal of Chemical Information and Modeling
• Year of publication: 2005
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 971
• a: 16.4176 ± 0.0009 Å
• b: 16.4176 Å
• c: 77.83 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18167.6 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1964
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2454
• Weighted residual factors for all reflections included in the refinement: 0.2839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No