Information card for entry 4079819

Structure parameters

• Formula: C17.25 H13 Cl N4 O3.25 Re
• Calculated formula: C17.25 H13 Cl N4 O3.25 Re
• 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: 7.5568 ± 0.0006 Å
• b: 9.5664 ± 0.0009 Å
• c: 13.4313 ± 0.0012 Å
• α: 84.932 ± 0.004°
• β: 83.901 ± 0.004°
• γ: 69.692 ± 0.004°
• Cell volume: 904.08 ± 0.14 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: 0.0377
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No