Information card for entry 7131837

Structure parameters

• Formula: C16 H14 B Br Fe
• Calculated formula: C16 H14 B Br Fe
• SMILES: [Fe]12345678([c]9(B(Br)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Linear and macrocyclic oligo(<i>p</i>-phenylene iminoboranes) with ferrocenyl side groups - observation of selective, non-templated macrocyclization.
• Authors of publication: Schneider, Johannes S.; Krummenacher, Ivo; Braunschweig, Holger; Helten, Holger
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 54
• Pages of publication: 8408 - 8411
• a: 8.92 ± 0.004 Å
• b: 11.581 ± 0.003 Å
• c: 13.82 ± 0.003 Å
• α: 90°
• β: 100.5 ± 0.03°
• γ: 90°
• Cell volume: 1403.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.033
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No