Information card for entry 7007015

Structure parameters

• Formula: C23 H35 B Cl N6 Nb
• Calculated formula: C23 H35 B Cl N6 Nb
• Title of publication: Structure and bonding in a cyclobutyl tris(pyrazolyl)boratoniobium complex and the variation in agostic behaviour with ring size in the series Tp(Me2)NbCl(c-C(n)H(2n-1))(MeC[triple bond]CMe), n = 3-6.
• Authors of publication: Besora, Maria; Maseras, Feliu; McGrady, John E.; Oulié, Pascal; Dinh, Duy Hai; Duhayon, Carine; Etienne, Michel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 19
• Pages of publication: 2362 - 2367
• a: 9.9098 ± 0.0008 Å
• b: 15.8698 ± 0.0013 Å
• c: 16.8149 ± 0.0013 Å
• α: 90°
• β: 96.613 ± 0.01°
• γ: 90°
• Cell volume: 2626.8 ± 0.4 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No