Information card for entry 4342195

Structure parameters

• Formula: C16 H10 Cl N4 O3 Re
• Calculated formula: C16 H10 Cl N4 O3 Re
• SMILES: c1c(n[n]2n1c1[n]([Re]2(C#[O])(C#[O])(C#[O])Cl)cccc1)c1ccccc1
• Title of publication: Comparison of Inverse and Regular 2-Pyridyl-1,2,3-triazole "Click" Complexes: Structures, Stability, Electrochemical, and Photophysical Properties.
• Authors of publication: Lo, Warrick K. C.; Huff, Gregory S.; Cubanski, John R.; Kennedy, Aaron D. W.; McAdam, C. John; McMorran, David A.; Gordon, Keith C.; Crowley, James D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1572 - 1587
• a: 6.8452 ± 0.0002 Å
• b: 14.1115 ± 0.0002 Å
• c: 11.3304 ± 0.0002 Å
• α: 90°
• β: 107.522 ± 0.002°
• γ: 90°
• Cell volume: 1043.69 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2035
• Weighted residual factors for all reflections included in the refinement: 0.2042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No