Information card for entry 4311183

Structure parameters

• Formula: C54 H40 As2 N3 O3 Tc
• Calculated formula: C54 H40 As2 N3 O3 Tc
• SMILES: [Tc](C#[O])(C#[O])(C#[O])(C#N)(C#N)C#N.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: [TcI(CN)3(CO)3]2- and [ReI(CN)3(CO)3]2-: Case Studies for the Binding Properties of CN- and CO
• Authors of publication: Philipp Kurz; Bernhard Spingler; Thomas Fox; Roger Alberto
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3789 - 3791
• a: 19.652 ± 0.0009 Å
• b: 16.8995 ± 0.0007 Å
• c: 16.1837 ± 0.0007 Å
• α: 90°
• β: 100.971 ± 0.005°
• γ: 90°
• Cell volume: 5276.5 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No