Information card for entry 4023229

Structure parameters

• Formula: C17.25 H17.5 B Cl0.5 Mo N6 O4
• Calculated formula: C17.25 H17.5 B Cl0.5 Mo N6 O4
• Title of publication: Practical, Scalable, High-Throughput Approaches to η^3^-Pyranil and η^3^-Pyridinyl Organometallic Enantiomeric Scaffolds Using the Achmatowicz Reaction
• Authors of publication: Thomas C. Coombs; Lee, IV, Maurice D.; Heilam Wong; Matthew Armstrong; Bo Cheng; Wenyong Chen; Alessandro F. Moretto; Lanny S. Liebeskind
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 882 - 888
• a: 10.9826 ± 0.0004 Å
• b: 10.7528 ± 0.0004 Å
• c: 34.9644 ± 0.0012 Å
• α: 90°
• β: 92.992 ± 0.002°
• γ: 90°
• Cell volume: 4123.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No