Information card for entry 7022102

Structure parameters

• Formula: C58 H48 Fe2 N4 O4 Zn
• Calculated formula: C58 H48 Fe2 N4 O4 Zn
• SMILES: [Zn]123n4c5=C(c6ccc(=C(c7ccc(n17)C(=c1ccc(C(=c4cc5)[c]45[Fe]789%10%11%12%13([cH]4[cH]7[cH]8[cH]59)[c]4([cH]%10[cH]%11[cH]%12[cH]%134)C=O)[n]21)c1ccc(cc1)C)[c]12[Fe]45789%10%11([cH]1[cH]4[cH]5[cH]27)[c]1([cH]8[cH]9[cH]%10[cH]%111)C=O)[n]36)c1ccc(cc1)C.CO.OC
• 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: 8.236 ± 0.002 Å
• b: 12.414 ± 0.004 Å
• c: 12.62 ± 0.004 Å
• α: 67.731 ± 0.005°
• β: 72.24 ± 0.005°
• γ: 76.832 ± 0.005°
• Cell volume: 1127.9 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No