Information card for entry 4063942

Structure parameters

• Formula: C24 H28 F6 Fe N O3 Sb
• Calculated formula: C24 H28 F6 Fe N O3 Sb
• SMILES: [C]123=[C]4([C]56=[C]1(C1CC7CC(CC5C7)C1)[Fe]346(C#[O])(C#[O])N=O)C1CC3CC2CC(C3)C1.F[Sb](F)(F)(F)(F)[F-]
• Title of publication: Cyclobutadieneiron Tricarbonyl Annelated with Homoadamantene Frameworks
• Authors of publication: Minegishi, Shinya; Komatsu, Koichi; Kitagawa, Toshikazu
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1002
• a: 13.2556 ± 0.0017 Å
• b: 11.704 ± 0.0016 Å
• c: 15.561 ± 0.002 Å
• α: 90°
• β: 90.221 ± 0.002°
• γ: 90°
• Cell volume: 2414.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No