Information card for entry 7132267

Structure parameters

• Formula: C48 H50 B2 Fe3 N2
• Calculated formula: C48 H50 B2 Fe3 N2
• SMILES: [Fe]12345678([c]9(B(N[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([cH]%11[cH]%13[cH]%12%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)c%10c(cc(cc%10C)C)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[c]7(B(N[c]23[cH]4[Fe]5679%10%112([cH]4[cH]5[cH]36)[cH]2[cH]7[cH]9[cH]%10[cH]%112)c2c(cc(cc2C)C)C)[cH]81
• Title of publication: Poly(ferrocenylene iminoborane): an inorganic–organic hybrid polymer comprising a backbone of moderately interacting ferrocenes
• Authors of publication: Zeh, Vivien; Schneider, Johannes Stephan; Bachmann, Jonas; Krummenacher, Ivo; Braunschweig, Holger; Helten, Holger
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 21.066 ± 0.011 Å
• b: 7.861 ± 0.004 Å
• c: 24.097 ± 0.013 Å
• α: 90°
• β: 95.11 ± 0.03°
• γ: 90°
• Cell volume: 3975 ± 4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No