Information card for entry 1506342

Structure parameters

• Formula: C22 H17 F6 N3 O3 P Re
• Calculated formula: C22 H17 F6 N3 O3 P Re
• SMILES: [Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])(C#[O])C#[N]c1c(cccc1C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Computational and Spectroscopic Studies of Re(I) Bipyridyl Complexes Containing 2,6-Dimethylphenylisocyanide (CNx) Ligand
• Authors of publication: Stoyanov, Stanislav R.; Villegas, John M.; Cruz, Arvin J.; Lockyear, Loranelle L.; Reibenspies, Joseph H.; Rillema, D. Paul
• Journal of publication: Journal of Chemical Theory and Computation
• Year of publication: 2005
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 95
• a: 8.9203 ± 0.0018 Å
• b: 12.925 ± 0.003 Å
• c: 21.104 ± 0.004 Å
• α: 90°
• β: 90.521 ± 0.003°
• γ: 90°
• Cell volume: 2433.1 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No