Information card for entry 4079149

Structure parameters

• Formula: C22 H13 F6 N3 O4 P Re
• Calculated formula: C22 H13 F6 N3 O4 P Re
• SMILES: [Re]1([n]2cccc3ccc4ccc[n]1c4c23)(C#[O])(C#[O])(C#[O])=C1Oc2ccccc2N1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Luminescent Rhenium(I) Phenanthroline Complexes with a Benzoxazol-2-ylidene Ligand: Synthesis, Characterization, and Photophysical Study
• Authors of publication: Ko, Chi-Chiu; Ng, Chi-On; Yiu, Shek-Man
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 20
• Pages of publication: 7074
• a: 12.1681 ± 0.0003 Å
• b: 11.0649 ± 0.0003 Å
• c: 17.4182 ± 0.0004 Å
• α: 90 ± 0.02°
• β: 91.646 ± 0.002°
• γ: 90 ± 0.02°
• Cell volume: 2344.2 ± 0.1 ų
• Cell temperature: 133 K
• Ambient diffraction temperature: 133 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: 0.0301
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No