Information card for entry 4063209

Structure parameters

• Formula: C38 H31 Fe O3 Rh
• Calculated formula: C38 H31 Fe O3 Rh
• SMILES: [Rh]12345(OC(=CC(=[O]1)C)C)[C]1(=O)[C]2(=[C]3([C]4(=[C]51c1ccccc1)c1ccccc1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)c1ccccc1
• 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: 20.834 ± 0.011 Å
• b: 12.455 ± 0.007 Å
• c: 25.752 ± 0.02 Å
• α: 90°
• β: 97.09 ± 0.02°
• γ: 90°
• Cell volume: 6631.2 ± 7.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.1123
• Weighted residual factors for significantly intense reflections: 0.0997
• Goodness-of-fit parameter for all reflections: 0.913
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No