Information card for entry 4067564

Structure parameters

• Formula: C20 H31 B Cl2 N7 O4 P W
• Calculated formula: C20 H31 B Cl2 N7 O4 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@@H](O)[C@@](O)(CC(=O)[CH]3=1)C.ClCCl.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@H](O)[C@](O)(CC(=O)[CH]3=1)C.ClCCl
• Title of publication: Epoxidation, Cyclopropanation, and Electrophilic Addition Reactions at themetaPosition of Phenol andmeta-Cresol§
• Authors of publication: Zottig, Victor E.; Todd, Michael A.; Nichols-Nielander, Adam C.; Harrison, Daniel P.; Sabat, Michal; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 4793
• a: 12.401 ± 0.001 Å
• b: 14.607 ± 0.001 Å
• c: 15.174 ± 0.002 Å
• α: 90°
• β: 101.156 ± 0.001°
• γ: 90°
• Cell volume: 2696.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No