Information card for entry 4064575

Structure parameters

• Formula: C19 H30 B F3 N7 O4 P S W
• Calculated formula: C19 H30 B F3 N7 O4 P S W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)C[C]3(=C(C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Hyperdistorted Tungsten Allyl Complexes and Their Stereoselective Deprotonation to Form Dihapto-Coordinated Dienes
• Authors of publication: Harrison, Daniel P.; Nichols-Nielander, Adam C.; Zottig, Victor E.; Strausberg, Laura; Salomon, Rebecca J.; Trindle, Carl O.; Sabat, Michal; Gunnoe, T. Brent; Iovan, Diana A.; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 2587
• a: 7.8189 ± 0.0001 Å
• b: 12.9163 ± 0.0002 Å
• c: 13.5923 ± 0.0002 Å
• α: 84.35 ± 0.001°
• β: 76.041 ± 0.001°
• γ: 83.121 ± 0.001°
• Cell volume: 1319.12 ± 0.03 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 0.718
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No