Information card for entry 7051543

Structure parameters

• Formula: C21 H34 B N6 Nb
• Calculated formula: C21 H34 B N6 Nb
• SMILES: [Nb]123([n]4[n]([BH]([n]5[n]1c(cc5C)C)[n]1[n]2c(cc1C)C)c(cc4C)C)(C(=C3C)C)(C)C
• Title of publication: Synthesis and structural characterisation of [TpMe2Nb(CH3)2(CH3CCCH3)] and [TpMe2NbCl(CH3)(CH3CCCH3)]: is there an intrinsic α-agostic interaction in alkyl complexes of the [TpMe2Nb(alkyne)] moiety?
• Authors of publication: Teuma, Emmanuelle; Etienne, Michel; Donnadieu, Bruno; McGrady, G. Sean
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 409
• a: 10.1222 ± 0.0013 Å
• b: 13.6129 ± 0.0013 Å
• c: 16.5563 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.3 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No