Information card for entry 4087512

Structure parameters

• Formula: C28 H47 B11 Cl11 P2 Ta
• Calculated formula: C28 H47 B11 Cl11 P2 Ta
• SMILES: [Ta]12345(=Cc6ccccc6)([P](C)(C)C)([P](C5)(C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.Cl[B]1234[C]567(CCCC)[B]891(Cl)[B]1%105(Cl)[B]5%116(Cl)[B]627(Cl)[B]27%11(Cl)[B]%11%105(Cl)[B]591(Cl)[B]138(Cl)[B]462(Cl)[B]7%1151Cl
• Title of publication: Cycloaddition and C‒H Activation Reactions of a Tantalum Alkylidyne
• Authors of publication: Ramírez-Contreras, Rodrigo; Bhuvanesh, Nattamai; Ozerov, Oleg V.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1143
• a: 34.205 ± 0.002 Å
• b: 8.6565 ± 0.0006 Å
• c: 31.071 ± 0.002 Å
• α: 90°
• β: 94.831 ± 0.001°
• γ: 90°
• Cell volume: 9167.3 ± 1 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No