Information card for entry 4067566

Structure parameters

• Formula: C29 H36 B Cl6 N8 O6 P S W
• Calculated formula: C29 H36 B Cl6 N8 O6 P S 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(OC(=O)N(S(=O)(=O)c4ccc(cc4)C)[C@@H]2[CH]3=1)C.ClC(Cl)Cl.ClC(Cl)Cl.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=O)C[C@]2(OC(=O)N(S(=O)(=O)c4ccc(cc4)C)[C@H]2[CH]3=1)C.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 15.4166 ± 0.0003 Å
• b: 15.7337 ± 0.0003 Å
• c: 18.6582 ± 0.0004 Å
• α: 90°
• β: 96.957 ± 0.001°
• γ: 90°
• Cell volume: 4492.41 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.546
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No