Information card for entry 4323483

Structure parameters

• Chemical name: Thallium Tris Cyclopentadienyl Iron dicarbonylate.
• Formula: C21 H15 Fe3 O6 Tl
• Calculated formula: C21 H15 Fe3 O6 Tl
• SMILES: [Tl]([Fe]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O])([Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O])[Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
• Title of publication: Solution Dynamics of Thallium-Metal Carbonyl Compounds Using 205Tl NMR Spectroscopy
• Authors of publication: Jaap W. van Hal; Lawrence B. Alemany; Kenton H. Whitmire
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 3152 - 3159
• a: 10.789 ± 0.002 Å
• b: 14.239 ± 0.003 Å
• c: 16.703 ± 0.003 Å
• α: 69.39 ± 0.03°
• β: 89.5 ± 0.03°
• γ: 69.07 ± 0.03°
• Cell volume: 2223.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.0877
• Goodness-of-fit parameter for all reflections: 1.099
• Goodness-of-fit parameter for significantly intense reflections: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No