Information card for entry 7040910

Structure parameters

• Formula: C32.4 H38.8 Br Cl2.8 N2 O3 Re S2
• Calculated formula: C32.4 H38.8 Br Cl2.8 N2 O3 Re S2
• Title of publication: Synthesis, characterization, and gas-phase fragmentation of rhenium-carbonyl complexes bearing imidazol(in)ium-2-dithiocarboxylate ligands.
• Authors of publication: Beltrán, Tomás F; Zaragoza, Guillermo; Delaude, Lionel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 45
• Pages of publication: 18346 - 18355
• a: 11.6006 ± 0.0005 Å
• b: 18.0132 ± 0.0007 Å
• c: 17.6665 ± 0.0008 Å
• α: 90°
• β: 91.394 ± 0.003°
• γ: 90°
• Cell volume: 3690.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No