Information card for entry 7131835

Structure parameters

• Formula: C38 H34 B2 Fe2 N2
• Calculated formula: C38 H34 B2 Fe2 N2
• SMILES: B([c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)(Nc1ccc(NB([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]%10[cH]9[cH]8[cH]72)c2ccccc2)cc1)c1ccccc1
• 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: 10.3432 ± 0.0019 Å
• b: 12.985 ± 0.006 Å
• c: 13.579 ± 0.003 Å
• α: 102.62 ± 0.02°
• β: 111.269 ± 0.01°
• γ: 107.505 ± 0.008°
• Cell volume: 1506.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0585
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No