Information card for entry 7204496

Structure parameters

• Formula: C42 H36 O5
• Calculated formula: C42 H36 O5
• SMILES: C1(c2ccccc2c2c(C(c3ccc(OC)cc3)(O1)c1ccc(OC)cc1)cccc2)(c1ccc(OC)cc1)c1ccc(OC)cc1
• 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: 9.656 ± 0.003 Å
• b: 9.089 ± 0.003 Å
• c: 18.142 ± 0.006 Å
• α: 90°
• β: 91.24 ± 0.02°
• γ: 90°
• Cell volume: 1591.8 ± 0.9 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for all reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.0642
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No