Information card for entry 4023191

Structure parameters

• Common name: Badjic 1579
• Formula: C39 H30 N6 O3
• Calculated formula: C39 H30 N6 O3
• Title of publication: Supramolecular Catalysis at Work: Diastereoselective Synthesis of a Molecular Bowl with Dynamic Inner Space
• Authors of publication: Zhiqing Yan; Troy McCracken; Shijing Xia; Veselin Maslak; Judith Gallucci; Christopher M. Hadad; Jovica D. Badjič
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 355 - 363
• a: 17.6837 ± 0.0002 Å
• b: 20.8217 ± 0.0002 Å
• c: 19.9034 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7328.53 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No