Information card for entry 4087513

Structure parameters

• Formula: C27 H40 B11 Cl11 P Ta
• Calculated formula: C27 H40 B11 Cl11 P Ta
• SMILES: [Ta]12345([P](C)(C)C)([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)C(=C(CC)C=5CC)c1ccccc1.Cl[B]1234[CH]567[B]891(Cl)[B]1%105(Cl)[B]5%116(Cl)[B]627(Cl)[B]27%11(Cl)[B]%11%105(Cl)[B]581(Cl)[B]149(Cl)[B]362(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: 9.2542 ± 0.0009 Å
• b: 15.4298 ± 0.0015 Å
• c: 17.0711 ± 0.0017 Å
• α: 81.756 ± 0.001°
• β: 74.791 ± 0.001°
• γ: 84.253 ± 0.001°
• Cell volume: 2322.9 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No