Information card for entry 7104054

Structure parameters

• Formula: C22 H33 B Br N6 Nb
• Calculated formula: C22 H33 B Br N6 Nb
• SMILES: [Nb]123(Br)([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(C1CC1)C(=C3C)C
• Title of publication: An unprecedented α-C‒C agostic interaction in a cyclopropyl tris(pyrazolyl)boratoniobium complex
• Authors of publication: Jaffart, Joëlle; Etienne, Michel; Reinhold, Meike; McGrady, John E.; Maseras, Feliu
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 876 - 877
• a: 10.747 ± 0.002 Å
• b: 10.852 ± 0.002 Å
• c: 13.211 ± 0.002 Å
• α: 96.16 ± 0.02°
• β: 106.91 ± 0.02°
• γ: 119.21 ± 0.02°
• Cell volume: 1228 ± 1 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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 significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0316
• Goodness-of-fit parameter for significantly intense reflections: 1.0936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No