Information card for entry 7027034

Structure parameters

• Formula: C13 H6 Fe2 O6 Se
• Calculated formula: C13 H6 Fe2 O6 Se
• SMILES: [Se]12[Fe]3([Fe]1([C]13=C(C2)C=CC=C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: The reactions of heterocyclic organotellurium and selenium compounds with triiron dodecacarbonyl
• Authors of publication: Majeed, Zulfiqar; McWhinnie, William R.; Paxton, Keith; Hamor, Thomas A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 23
• Pages of publication: 3947
• a: 9.479 ± 0.002 Å
• b: 15.339 ± 0.003 Å
• c: 10.637 ± 0.002 Å
• α: 90°
• β: 97.73 ± 0.01°
• γ: 90°
• Cell volume: 1532.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections: 0.1422
• Weighted residual factors for significantly intense reflections: 0.1307
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No