Information card for entry 4074374

Structure parameters

• Formula: C22 H27 B N7 O4 P W
• Calculated formula: C22 H27 B N7 O4 P W
• SMILES: [BH]12n3[n]([W]4([P](OC)(OC)OC)([CH]5c6ccccc6C=C[CH]4=5)([n]4n1ccc4)([n]1n2ccc1)N=O)ccc3
• Title of publication: Development of Group 6 Dearomatization Agents
• Authors of publication: Ha, Yunkyoung; Dilsky, Stefan; Graham, Peter M.; Liu, Weijun; Reichart, Timothy M.; Sabat, Michal; Keane, Joseph M.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 5184
• a: 10.3295 ± 0.0006 Å
• b: 12.7493 ± 0.0008 Å
• c: 19.349 ± 0.0012 Å
• α: 90°
• β: 95.828 ± 0.001°
• γ: 90°
• Cell volume: 2535 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No