Information card for entry 4508109

Structure parameters

• Formula: C25 H20 Br N6 O4 Re
• Calculated formula: C25 H20 Br N6 O4 Re
• SMILES: [Re]1(Br)([n]2ccc(cc2c2[n]1ccc(c2)Cn1nnc(c1)CNC(=O)c1ccccc1)C)(C#[O])(C#[O])C#[O]
• Title of publication: Photocatalytic Conversion of CO2to CO Using Rhenium Bipyridine Platforms Containing Ancillary Phenyl or BODIPY Moieties
• Authors of publication: Andrade, Gabriel A.; Pistner, Allen J.; Yap, Glenn P. A.; Lutterman, Daniel A.; Rosenthal, Joel
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1685
• a: 11.6786 ± 0.0009 Å
• b: 19.4125 ± 0.0016 Å
• c: 11.7398 ± 0.0009 Å
• α: 90°
• β: 104.932 ± 0.001°
• γ: 90°
• Cell volume: 2571.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0647
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No