Information card for entry 7007901

Structure parameters

• Common name: 4+
• Formula: C35 H29 F3 N2 O6 P Re S
• Calculated formula: C35 H29 F3 N2 O6 P Re S
• SMILES: [Re]1([P](c2ccc(cc2)C)(c2ccc(cc2)C)c2ccc(cc2)C)([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(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: 21.205 ± 0.002 Å
• b: 11.028 ± 0.001 Å
• c: 15.438 ± 0.002 Å
• α: 90°
• β: 106.22 ± 0.01°
• γ: 90°
• Cell volume: 3466.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• 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: 0.0914
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No