Information card for entry 4084052

Structure parameters

• Formula: C37 H34 B F10 N2 Ta
• Calculated formula: C37 H34 B F10 N2 Ta
• SMILES: [Ta]123456789([N](=C(C1)C1=[N](C%10CCCCC%10)[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C1CCCCC1)([cH]1[cH]3[cH]4[cH]5[cH]21)[cH]1[cH]6[cH]9[cH]8[cH]71
• Title of publication: Reactions of a Borataalkene Ligand at Tantalocene Centers: Isonitrile Insertion into the B−C Bond of the [CH2B(C6F5)2] Ligand via the η1Bonding Mode
• Authors of publication: Cook, Kevin S.; Piers, Warren E.; Hayes, Paul G.; Parvez, Masood
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 12
• Pages of publication: 2422
• a: 11.666 ± 0.003 Å
• b: 18.668 ± 0.004 Å
• c: 15.406 ± 0.003 Å
• α: 90°
• β: 98.36 ± 0.02°
• γ: 90°
• Cell volume: 3319.5 ± 1.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• 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: 0.0304
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for all reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0295
• Goodness-of-fit parameter for all reflections: 1.525
• Goodness-of-fit parameter for significantly intense reflections: 1.525
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No