Information card for entry 4064576

Structure parameters

• Formula: C24 H32 B Cl2 F9 N8 O10 P S3 W
• Calculated formula: C24 H34 B Cl2 F9 N8 O10 P S3 W
• SMILES: [W]123([P](C)(C)C)(N=O)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)[CH]1[CH]3=C(N(C)C)CCC=1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.FC(F)(S(=O)(=O)[O-])F.ClCCl
• 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: 16.966 ± 0.002 Å
• b: 11.615 ± 0.001 Å
• c: 21.42 ± 0.003 Å
• α: 90°
• β: 94.16 ± 0.01°
• γ: 90°
• Cell volume: 4209.9 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 10
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.763
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No