Information card for entry 4086579

Structure parameters

• Formula: C88 H82 Fe2 P4 S2
• Calculated formula: C88 H82 Fe2 P4 S2
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#Cc1sc(cc1)C#CC#Cc1sc(C#C[Fe]23456([P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[c]2([c]3([c]4([c]5([c]62C)C)C)C)C)cc1
• Title of publication: Double Insertion of Thiophene Rings in Polyynediyl Chains to Stabilize Nanoscaled Molecular Wires with [Cp*(dppe)Fe] Termini
• Authors of publication: Roué, Séverine; Sahnoune, Hiba; Toupet, Loïc; Halet, Jean-François; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2057
• a: 11.8127 ± 0.0001 Å
• b: 14.3695 ± 0.0002 Å
• c: 23.02 ± 0.0003 Å
• α: 96.047 ± 0.001°
• β: 103.928 ± 0.001°
• γ: 103.94 ± 0.001°
• Cell volume: 3625.14 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0573
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No