Information card for entry 4070178

Structure parameters

• Formula: C20 H29 B N9 O4 P W
• Calculated formula: C20 H29 B N9 O4 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C=CN(C([CH]3=1)CN(=O)=O)C(=O)C
• Title of publication: Stereo- and Regioselective Nucleophilic Addition to Dihapto-Coordinated Pyridine Complexes
• Authors of publication: Harrison, Daniel P.; Zottig, Victor E.; Kosturko, George W.; Welch, Kevin D.; Sabat, Michal; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 19
• Pages of publication: 5682
• a: 11.7027 ± 0.0004 Å
• b: 13.7471 ± 0.0005 Å
• c: 15.9655 ± 0.0005 Å
• α: 90°
• β: 97.271 ± 0.001°
• γ: 90°
• Cell volume: 2547.85 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No