Information card for entry 4134096

Structure parameters

• Formula: C29 H42 F6 N2 O4
• Calculated formula: C29 H42 F6 N2 O4
• Title of publication: X-ray Crystallography and Unexpected Chiroptical Properties Reassign the Configuration of Haliclonadiamine.
• Authors of publication: Liu, Hong-Bing; Imler, Gregory H.; Baldridge, Kim K.; O'Connor, Robert D; Siegel, Jay S.; Deschamps, Jeffrey R.; Bewley, Carole A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.4985 ± 0.0003 Å
• b: 15.8907 ± 0.0005 Å
• c: 16.0857 ± 0.0005 Å
• α: 101.396 ± 0.0017°
• β: 97.1969 ± 0.0019°
• γ: 92.7279 ± 0.0016°
• Cell volume: 2354.78 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0578
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No