Information card for entry 7005612

Structure parameters

• Formula: C42 H61 Fe6 N3 O20
• Calculated formula: C42 H61 Fe6 N3 O20
• SMILES: C(#[O])[Fe]12(C#[O])(C#[O])[O]3([H][O]45[Fe]6(C#[O])(C#[O])(C#[O])[Fe]4(C#[O])(C#[O])(C#[O])[Fe]56(C#[O])(C#[O])C#[O])[Fe]1(C#[O])(C#[O])(C#[O])[Fe]23(C#[O])(C#[O])C#[O].CC[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
• Title of publication: Synthesis and X-ray structure of the [{Fe3(CO)9(micro3-O)}2H]3- trianion: dimerization of a metal carbonyl cluster via formation of an exceptionally short hydrogen bond.
• Authors of publication: Femoni, Cristina; Iapalucci, Maria Carmela; Longoni, Giuliano; Zacchini, Stefano; Zazzaroni, Enrico
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 25
• Pages of publication: 2644 - 2651
• a: 22.1927 ± 0.0017 Å
• b: 22.1927 ± 0.0017 Å
• c: 22.1927 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10930.3 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 206
• Hermann-Mauguin space group symbol: I a -3
• Hall space group symbol: -I 2b 2c 3
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No