Information card for entry 7051240

Structure parameters

• Formula: C85.5 H126.5 Cl N4.5 O12
• Calculated formula: C85.526 H124 Cl0.948 N4.526 O12
• Title of publication: Selective derivatisation of resorcarenes. Part 5. Acylation of tetrabenzoxazine derivatives
• Authors of publication: Schmidt, Christian; Paulus, Erich F.; Böhmer, Volker; Vogt, Walter
• Journal of publication: New Journal of Chemistry
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 123
• a: 22.0361 ± 0.0001 Å
• b: 22.0361 ± 0.0001 Å
• c: 17.0005 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8255.27 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2197
• Weighted residual factors for all reflections included in the refinement: 0.2349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No