Information card for entry 7215257

Structure parameters

• Formula: C26 H17 F3 I N4 O7 Re S
• Calculated formula: C26 H17 F3 I N4 O7 Re S
• SMILES: c1(ccc(cc1)I)NC(=O)c1ccc[n](c1)[Re]1(C#[O])(C#[O])(C#[O])[n]2ccccc2c2cccc[n]12.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: An organometallic complex revealing an unexpected, reversible, temperature induced SC‒SC transformation
• Authors of publication: Taylor, Rupert G. D.; Yeo, Benjamin R.; Hallett, Andrew J.; Kariuki, Benson M.; Pope, Simon J. A.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 4641
• a: 8.563 ± 0.0008 Å
• b: 20.396 ± 0.002 Å
• c: 16.227 ± 0.0018 Å
• α: 90°
• β: 94.112 ± 0.007°
• γ: 90°
• Cell volume: 2826.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No