Information card for entry 4075590

Structure parameters

• Common name: Complex 6a
• Formula: C29 H35 N O W
• Calculated formula: C29 H35 N O W
• SMILES: [W]1234([c]5([c]4([c]1([c]2([c]35C)C)C)C)C)(c1ccccc1C#Cc1ccccc1)(N=O)CC(C)(C)C
• Title of publication: Ortho-Selective C−H Activation of Substituted Benzenes Effected by a Tungsten Alkylidene Complex without Substituent Coordination
• Authors of publication: Tsang, Jenkins Y. K.; Buschhaus, Miriam S. A.; Legzdins, Peter; Patrick, Brian O.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 4215
• a: 8.8372 ± 0.0008 Å
• b: 9.1967 ± 0.0008 Å
• c: 16.62 ± 0.002 Å
• α: 75.253 ± 0.004°
• β: 79.602 ± 0.004°
• γ: 88.771 ± 0.004°
• Cell volume: 1284.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No