Information card for entry 4338721

Structure parameters

• Formula: C40 H31 Fe2 N3
• Calculated formula: C40 H31 Fe2 N3
• SMILES: c1(cc(c(n1)=Nc1c(cc([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)[nH]1)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: 14.221 ± 0.004 Å
• b: 15.845 ± 0.005 Å
• c: 14.164 ± 0.004 Å
• α: 90°
• β: 111.228 ± 0.004°
• γ: 90°
• Cell volume: 2975 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No