Information card for entry 2008087

Structure parameters

• Chemical name: octacarbonyl-1κ^3^C,2κ^3^C,3κ^2^C-bis(μ~3~-3,3-diphenylallenylidene -1:2κ^2^C^1^:3(1,2-η^2^))-triangulo-triiron(0)(3 Fe‒Fe)
• Formula: C38 H20 Fe3 O8
• Calculated formula: C38 H20 Fe3 O8
• SMILES: [Fe]12345(C#[O])(C#[O])C6([Fe]17([Fe]26(C#[O])(C#[O])(C#[O])C37C4=C(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])C5=C(c1ccccc1)c1ccccc1
• Title of publication: A new polymorph of a carbonyliron complex from tetraphenylhexapentaene: bis(μ~3~,η^2^,σ^2^-diphenylallenylidene)octacarbonyltriiron
• Authors of publication: Zachara, Janusz; Zimniak, Andrzej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 58 - 60
• a: 17.174 ± 0.003 Å
• b: 8.9483 ± 0.0016 Å
• c: 22.132 ± 0.004 Å
• α: 90°
• β: 99.313 ± 0.013°
• γ: 90°
• Cell volume: 3356.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes