Information card for entry 4116048

Structure parameters

• Formula: C16 H20 B Fe N
• Calculated formula: C16 H22 B Fe N
• SMILES: [Fe]123456789[c]%10([cH]2[cH]3[cH]4[cH]1%10)B(N(C(C)C)C(C)C)[c]16[cH]7[cH]8[cH]9[cH]51
• Title of publication: Synthesis, Electronic Structure, and Novel Reactivity of Strained, Boron-Bridged [1]Ferrocenophanes
• Authors of publication: Andrea Berenbaum; Holger Braunschweig; Regina Dirk; Ulli Englert; Jennifer C. Green; Frieder Jäkle; Alan J. Lough; Ian Manners
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 5765 - 5774
• a: 6.0733 ± 0.0003 Å
• b: 13.5299 ± 0.001 Å
• c: 17.704 ± 0.0013 Å
• α: 84.051 ± 0.003°
• β: 87.394 ± 0.004°
• γ: 82.095 ± 0.004°
• Cell volume: 1432.45 ± 0.17 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No