Information card for entry 4084055

Structure parameters

• Formula: C18 H18 B Cl2 N
• Calculated formula: C18 H18 B Cl2 N
• SMILES: Cl[B]1(Cl)[n]2c3c(cccc3ccc2)C2=C(C(=C(C12C)C)C)C
• Title of publication: Novel Reactivity of Ferrocene Derivatives toward Lewis Acids: Decomplexation with Boron Trichloride and Synthesis of a Triple-Decker-like Iron−Zinc Complex†
• Authors of publication: Enders, Markus; Ludwig, Gunter; Pritzkow, Hans
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 3856
• a: 7.737 ± 0.004 Å
• b: 17.122 ± 0.01 Å
• c: 12.854 ± 0.007 Å
• α: 90°
• β: 92.84 ± 0.04°
• γ: 90°
• Cell volume: 1700.7 ± 1.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.207
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No