Information card for entry 2239872

Structure parameters

• Chemical name: Tris[μ-(η^5^:η^5^)-1,1'-bicyclopentadienyl]triiron(II)
• Formula: C30 H24 Fe3
• Calculated formula: C30 H24 Fe3
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]32[cH]1[cH]7[cH]8[cH]93
• Title of publication: Crystal structure of cyclic tris(ferrocene-1,1'-diyl)
• Authors of publication: Shekurov, Ruslan; Miluykov, Vasili; Kataeva, Olga; Tufatullin, Artem; Sinyashin, Oleg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: m318 - m319
• a: 9.9006 ± 0.0016 Å
• b: 10.5544 ± 0.0017 Å
• c: 12.448 ± 0.003 Å
• α: 109.197 ± 0.005°
• β: 100.205 ± 0.005°
• γ: 108.94 ± 0.003°
• Cell volume: 1101.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes