Information card for entry 4063941

Structure parameters

• Formula: C25 H28 Fe O3
• Calculated formula: C25 H28 Fe O3
• SMILES: [Fe]123(C#[O])(C#[O])([C]45=[C]61[C]3(=[C]24C1CC2CC5CC(C1)C2)C1CC2CC6CC(C1)C2)C#[O]
• 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: 13.504 ± 0.003 Å
• b: 9.4133 ± 0.0019 Å
• c: 16.435 ± 0.003 Å
• α: 90°
• β: 105.77 ± 0.004°
• γ: 90°
• Cell volume: 2010.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No