Information card for entry 4063206

Structure parameters

• Formula: C36 H28 Fe O5
• Calculated formula: C36 H28 Fe O5
• SMILES: [Fe]1234([C]5(=O)[C]1(=[C]2([C]3(=[C]45c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].C1CCCO1
• Title of publication: Rhodium Acetylacetonate and Iron Tricarbonyl Complexes of Tetracyclone and 3-Ferrocenyl-2,4,5-triphenylcyclopentadienone: An X-ray Crystallographic and NMR Study
• Authors of publication: Hari K. Gupta; Nicole Rampersad; Mark Stradiotto; Michael J. McGlinchey
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Pages of publication: 184 - 191
• a: 10.623 ± 0.009 Å
• b: 11.739 ± 0.009 Å
• c: 24.887 ± 0.021 Å
• α: 90°
• β: 102.28 ± 0.02°
• γ: 90°
• Cell volume: 3032.4 ± 4.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.2075
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections: 0.2594
• Weighted residual factors for significantly intense reflections: 0.2008
• Goodness-of-fit parameter for all reflections: 0.909
• Goodness-of-fit parameter for significantly intense reflections: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No