Information card for entry 4325169

Structure parameters

• Formula: C35 H22 Cl5 F6 N5 O P Re
• Calculated formula: C35 H22 Cl5 F6 N5 O P Re
• SMILES: [Re]1([n]2cccc3c2c2[n]1cccc2cc3)(C#[N]c1ccc(Cl)cc1)(C#[N]c1ccc(Cl)cc1)(C#[N]c1ccc(Cl)cc1)C#[O].ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, Functionalization, Characterization, and Photophysical Study of Carbonyl-Containing Isocyano Rhenium(I) Diimine Complexes
• Authors of publication: Apple Wai-Yi Cheung; Larry Tso-Lun Lo; Chi-Chiu Ko; Shek-Man Yiu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4798 - 4810
• a: 12.6678 ± 0.0006 Å
• b: 17.9925 ± 0.001 Å
• c: 16.7007 ± 0.0006 Å
• α: 90°
• β: 94.874 ± 0.004°
• γ: 90°
• Cell volume: 3792.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No