Information card for entry 4080053

Structure parameters

• Formula: C28 H31 B Cl6 N7 O P W
• Calculated formula: C28 H31 B Cl6 N7 O P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C=Cc2cc4ccccc4cc2[CH]3=1.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Exploiting theo-Quinodimethane Nature of Naphthalene: Cycloaddition Reactions with η2-Coordinated Tungsten‒Naphthalene Complexes
• Authors of publication: Strausberg, Laura; Li, Mengxun; Harrison, Daniel P.; Myers, William H.; Sabat, Michal; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 3
• Pages of publication: 915
• a: 15.326 ± 0.0003 Å
• b: 11.5122 ± 0.0002 Å
• c: 20.0793 ± 0.0003 Å
• α: 90°
• β: 92.604 ± 0.001°
• γ: 90°
• Cell volume: 3539.05 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No