Information card for entry 4079818

Structure parameters

• Formula: C19 H18 Cl N4 O4 Re
• Calculated formula: C19 H18 Cl N4 O4 Re
• SMILES: Cl[Re]1(C#[O])(C#[O])(C#[O])[n]2ccccc2Cn2cc(Cc3ccccc3)n[n]12.CO
• Title of publication: fac-Re(CO)3Cl Complexes of [2-(4-R-1H-1,2,3-Triazol-1-yl)methyl]pyridine Inverse “Click” Ligands: A Systematic Synthetic, Spectroscopic, and Computational Study
• Authors of publication: Anderson, Christopher B.; Elliott, Anastasia B. S.; McAdam, C. John; Gordon, Keith C.; Crowley, James D.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 3
• Pages of publication: 788
• a: 7.449 ± 0.002 Å
• b: 8.163 ± 0.0019 Å
• c: 17.482 ± 0.004 Å
• α: 76.774 ± 0.013°
• β: 88.194 ± 0.012°
• γ: 82.644 ± 0.012°
• Cell volume: 1026.3 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.2126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No