Information card for entry 7022103

Structure parameters

• Formula: C68 H64 Fe2 N4 O2 S4 Zn
• Calculated formula: C68 H64 Fe2 N4 O2 S4 Zn
• SMILES: O1CCCC1.c12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(c(cc1)[n]2[Zn](n78)([n]56)n34)c1ccc(cc1)C)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[c]7([cH]61)C1SCCS1)c1ccc(cc1)C)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[c]7([cH]61)C1SCCS1.O1CCCC1
• Title of publication: Long-range electronic connection in picket-fence like ferrocene-porphyrin derivatives.
• Authors of publication: Devillers, Charles H.; Milet, Anne; Moutet, Jean-Claude; Pécaut, Jacques; Royal, Guy; Saint-Aman, Eric; Bucher, Christophe
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 1196 - 1209
• a: 18.415 ± 0.006 Å
• b: 12.697 ± 0.004 Å
• c: 24.742 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5785 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1892
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No