Information card for entry 4063755

Structure parameters

• Formula: C51 H42 Cl3 Fe4 N
• Calculated formula: C51 H42 Cl3 Fe4 N
• SMILES: c1(c(c(c([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)n1c1ccccc1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12.C(Cl)(Cl)Cl
• Title of publication: Electronically Intercommunicating Iron Centers in Di- and Tetraferrocenyl Pyrroles§
• Authors of publication: Hildebrandt, Alexander; Schaarschmidt, Dieter; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 556
• a: 11.5111 ± 0.0006 Å
• b: 11.9216 ± 0.0005 Å
• c: 15.8448 ± 0.0011 Å
• α: 84.922 ± 0.004°
• β: 76.734 ± 0.005°
• γ: 70.897 ± 0.004°
• Cell volume: 1999.6 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No