Information card for entry 4342205

Structure parameters

• Formula: C27 H30 Br F6 N6 P Pd
• Calculated formula: C27 H30 Br F6 N6 P Pd
• SMILES: [Pd]1(Br)([n]2c(cccc2)c2cn(n[n]12)Cc1ccccc1)=C1N(c2ccccc2N1C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 17.6942 ± 0.0003 Å
• b: 9.3405 ± 0.0002 Å
• c: 17.9939 ± 0.0003 Å
• α: 90°
• β: 93.049 ± 0.002°
• γ: 90°
• Cell volume: 2969.69 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No