Information card for entry 7007902

Structure parameters

• Common name: 5+
• Formula: C31 H23 F6 N2 O3 P2 Re
• Calculated formula: C31 H23 F6 N2 O3 P2 Re
• SMILES: [Re]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Effect of intramolecular pi-pi and CH-pi interactions between ligands on structure, electrochemical and spectroscopic properties of fac-[Re(bpy)(CO)3(PR3)]+(bpy = 2,2'-bipyridine; PR3= trialkyl or triarylphosphines).
• Authors of publication: Tsubaki, Hideaki; Tohyama, Shigeki; Koike, Kazuhide; Saitoh, Hideki; Ishitani, Osamu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 2
• Pages of publication: 385 - 395
• a: 13.129 ± 0.003 Å
• b: 22.2 ± 0.007 Å
• c: 10.614 ± 0.002 Å
• α: 90°
• β: 99.39 ± 0.01°
• γ: 90°
• Cell volume: 3052.1 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No