Information card for entry 4342196

Structure parameters

• Formula: C18 H14 Cl3 N4 O3 Re
• Calculated formula: C18 H14 Cl3 N4 O3 Re
• SMILES: [Re]1(Cl)(C#[O])([n]2c(n3[n]1nc(c3)Cc1ccccc1)cccc2)(C#[O])C#[O].ClCCl
• 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: 7.6994 ± 0.0008 Å
• b: 20.7557 ± 0.0002 Å
• c: 12.6338 ± 0.0001 Å
• α: 90°
• β: 97.697 ± 0.001°
• γ: 90°
• Cell volume: 2000.8 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0326
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No