Information card for entry 4323481

Structure parameters

• Formula: C28 H32 Fe3 N4 O12 Tl2
• Calculated formula: C28 H32 Fe3 N4 O12 Tl2
• SMILES: [Tl]1([Fe](C#[O])(C#[O])(C#[O])C#[O])([Fe]([Tl]2([Fe](C#[O])(C#[O])(C#[O])C#[O])[N](=C(C)C)CC[N]2=C(C)C)(C#[O])(C#[O])(C#[O])C#[O])[N](=C(C)C)CC[N]1=C(C)C
• 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: 13.597 ± 0.003 Å
• b: 15.04 ± 0.003 Å
• c: 10.536 ± 0.002 Å
• α: 92.75 ± 0.03°
• β: 95.07 ± 0.03°
• γ: 114.4 ± 0.03°
• Cell volume: 1946 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections: 0.1377
• Weighted residual factors for significantly intense reflections: 0.1295
• Goodness-of-fit parameter for all reflections: 1.142
• Goodness-of-fit parameter for significantly intense reflections: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No