Information card for entry 7041695

Structure parameters

• Formula: C25 H26 Br Mn N2 O3 S2
• Calculated formula: C25 H26 Br Mn N2 O3 S2
• SMILES: C(#[O])[Mn]1(C#[O])(C#[O])(Br)SC(S1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Mono- and bimetallic manganese-carbonyl complexes and clusters 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: 2017
• Journal volume: 46
• Journal issue: 6
• Pages of publication: 1779 - 1788
• a: 16.2293 ± 0.0011 Å
• b: 10.281 ± 0.0007 Å
• c: 16.2491 ± 0.0012 Å
• α: 90°
• β: 104.615 ± 0.002°
• γ: 90°
• Cell volume: 2623.5 ± 0.3 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: 0.1123
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No