Information card for entry 4067565

Structure parameters

• Formula: C20 H29 B N7 O2 P W
• Calculated formula: C20 H29 B N7 O2 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=O)C[C@]2([C@@H]([CH]3=1)C2)C.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=O)C[C@@]2([C@H]([CH]3=1)C2)C
• 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: 30.398 ± 0.006 Å
• b: 8.582 ± 0.001 Å
• c: 20.3 ± 0.004 Å
• α: 90°
• β: 112.994 ± 0.003°
• γ: 90°
• Cell volume: 4875 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.7103 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No