Information card for entry 7040911

Structure parameters

• Formula: C25 H26 Br N2 O3 Re S2
• Calculated formula: C25 H26 Br N2 O3 Re S2
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Br)SC(S1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 16.1021 ± 0.0016 Å
• b: 10.4186 ± 0.0011 Å
• c: 16.2204 ± 0.0018 Å
• α: 90°
• β: 103.813 ± 0.004°
• γ: 90°
• Cell volume: 2642.5 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No