Information card for entry 7714873

Structure parameters

• Formula: C52 H86 B1.95 Br0.05 F7.8 N2 O6 P4 Re2
• Calculated formula: C52 H86 B1.95 Br0.05 F7.8 N2 O6 P4 Re2
• Title of publication: Induced <i>fac</i>-<i>mer</i> rearrangements in {M(CO)₃}⁺ complexes (M = Re, ^99(m)Tc) by a PNP ligand.
• Authors of publication: Besmer, Manuel Luca; Schwitter, Flurina; Battistin, Federica; Braband, Henrik; Fox, Thomas; Spingler, Bernhard; Alberto, Roger
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 1434 - 1438
• a: 8.87921 ± 0.00007 Å
• b: 12.57039 ± 0.00013 Å
• c: 27.5441 ± 0.0002 Å
• α: 85.4844 ± 0.0007°
• β: 89.7211 ± 0.0006°
• γ: 89.6147 ± 0.0008°
• Cell volume: 3064.7 ± 0.05 ų
• Cell temperature: 159.99 ± 0.1 K
• Ambient diffraction temperature: 159.99 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No