Information card for entry 7009040

Structure parameters

• Formula: C20 H6 Fe5 O14
• Calculated formula: C20 H6 Fe5 O14
• SMILES: [Fe]123([Fe]45([Fe]67891([Fe]1([Fe]%106([C]81=[C]9%10C)(C#[O])(C#[O])C#[O])([C]247=[C]35C)(C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Metal fragment condensation and carbon‒carbon bond cleavage in reactions of [Fe3(CO)12] with internal propargyl alcohols. Structures of the “bow tie” acetylide complexes [Fe5(CO)14(C2R)2] (R =Me or Et)
• Authors of publication: Brait, Sabrina; Gervasio, Giuliana; Marabello, Domenica; Sappa, Enrico
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 989
• a: 8.784 ± 0.002 Å
• b: 20.684 ± 0.006 Å
• c: 14.325 ± 0.003 Å
• α: 90°
• β: 100.24 ± 0.02°
• γ: 90°
• Cell volume: 2561.2 ± 1.1 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: 0.0921
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.0656
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No