Information card for entry 4079817

Structure parameters

• Formula: C22 H22 Cl N8 O6 Re
• Calculated formula: C22 H22 Cl N8 O6 Re
• SMILES: [Re]1([n]2ccccc2Cn2cc(Cn3cnc4c3C(=O)N(C(=O)N4C)C)n[n]12)(C#[O])(C#[O])(C#[O])Cl.O=C(C)C
• 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: 8.0288 ± 0.0006 Å
• b: 12.0059 ± 0.0009 Å
• c: 13.8546 ± 0.0011 Å
• α: 87.051 ± 0.003°
• β: 81.659 ± 0.003°
• γ: 76.564 ± 0.003°
• Cell volume: 1284.98 ± 0.17 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 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: 0.0195
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No