Information card for entry 4338722

Structure parameters

• Formula: C40 H30 B F2 Fe2 N3
• Calculated formula: C40 H30 B F2 Fe2 N3
• SMILES: [B]1(F)(F)n2c(cc(c2N=c2c(cc([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]%10[cH]9[cH]8[cH]34)[n]12)c1ccccc1)c1ccccc1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Synthesis, Redox Properties, and Electronic Coupling in the Diferrocene Aza-dipyrromethene and azaBODIPY Donor-Acceptor Dyad with Direct Ferrocene-α-Pyrrole Bond.
• Authors of publication: Ziegler, Christopher J.; Chanawanno, Kullapa; Hasheminsasab, Abed; Zatsikha, Yuriy V.; Maligaspe, Eranda; Nemykin, Victor N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4751 - 4755
• a: 12.9677 ± 0.0004 Å
• b: 14.0822 ± 0.0004 Å
• c: 18.6401 ± 0.0006 Å
• α: 89.839 ± 0.001°
• β: 81.11 ± 0.001°
• γ: 66.137 ± 0.001°
• Cell volume: 3068.83 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No