Information card for entry 7043418

Structure parameters

• Formula: C76 H63 Br N2 O3 Re S2
• Calculated formula: C76 H63 Br N2 O3 Re S2
• Title of publication: Synthesis and complexation of superbulky imidazolium-2-dithiocarboxylate ligands
• Authors of publication: Beltrán, Tomás F.; Zaragoza, Guillermo; Delaude, Lionel
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.0675 ± 0.0006 Å
• b: 22.543 ± 0.0011 Å
• c: 22.5273 ± 0.0011 Å
• α: 90°
• β: 104.971 ± 0.002°
• γ: 90°
• Cell volume: 6410.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No