Information card for entry 4063207

Structure parameters

• Formula: C36 H24 Fe2 O4
• Calculated formula: C36 H24 Fe2 O4
• SMILES: [Fe]1234([C]5(=O)[C]1(=[C]2([C]3(=[C]45c1ccccc1)c1ccccc1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)c1ccccc1)(C#[O])(C#[O])C#[O]
• 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: 10.618 ± 0.003 Å
• b: 21.506 ± 0.006 Å
• c: 12.99 ± 0.003 Å
• α: 90°
• β: 102.332 ± 0.013°
• γ: 90°
• Cell volume: 2897.8 ± 1.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for all reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.0663
• Goodness-of-fit parameter for all reflections: 0.909
• Goodness-of-fit parameter for significantly intense reflections: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No