Information card for entry 7204497

Structure parameters

• Formula: C42 H37 N O4
• Calculated formula: C42 H37 N O4
• Title of publication: Synthesis of highly hindered oxepins and an azepine from bis-trityl carbenium ions: structural characterisation by NMR and X-ray crystallography
• Authors of publication: Carey, Kieran A.; Clegg, William; Elsegood, Mark R. J.; Golding, Bernard T.; Stuart Hill, M. N.; Maskill, Howard
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2673
• a: 9.8515 ± 0.0011 Å
• b: 8.988 ± 0.001 Å
• c: 17.9926 ± 0.0019 Å
• α: 90°
• β: 91.406 ± 0.004°
• γ: 90°
• Cell volume: 1592.7 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No