Information card for entry 4111506

Structure parameters

• Formula: C14 H20 B2 Cl2 Hf N2
• Calculated formula: C14 H20 B2 Cl2 Hf N2
• SMILES: [Hf]123456789(Cl)(Cl)[c]%10([cH]3[cH]6[cH]7[cH]4%10)B(N(C)C)B([c]31[cH]2[cH]8[cH]9[cH]53)N(C)C
• Title of publication: [2]Borametallocenophanes of Zr and Hf: Synthesis, Structure, and Polymerization Activity
• Authors of publication: Holger Braunschweig; Manuela Gross; Mario Kraft; Marc O. Kristen; Dirk Leusser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 3282 - 3283
• a: 9.7775 ± 0.0008 Å
• b: 12.1721 ± 0.001 Å
• c: 14.8995 ± 0.0012 Å
• α: 90°
• β: 104.724 ± 0.001°
• γ: 90°
• Cell volume: 1715 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0234
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No