Information card for entry 7042456

Structure parameters

• Formula: C12 H18 Br Co Mn N3 O4 S2
• Calculated formula: C12 H18 Br Co Mn N3 O4 S2
• SMILES: Br[Mn]1([S]2[Co]34([S]1CC[N]13CCC[N]4(CC1)CC2)N=O)(C#[O])(C#[O])C#[O]
• Title of publication: Comparisons of MN2S2vs. bipyridine as redox-active ligands to manganese and rhenium in (L-L)M'(CO)3Cl complexes.
• Authors of publication: Lunsford, Allen M.; Goldstein, Kristina F.; Cohan, Matthew A.; Denny, Jason A.; Bhuvanesh, Nattamai; Ding, Shengda; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 5175 - 5182
• a: 7.5578 ± 0.0012 Å
• b: 14.564 ± 0.002 Å
• c: 32.747 ± 0.005 Å
• α: 90°
• β: 90.553 ± 0.003°
• γ: 90°
• Cell volume: 3604.4 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No