Information card for entry 7042457

Structure parameters

• Formula: C12 H18 Br Fe Mn N3 O4 S2
• Calculated formula: C12 H18 Br Fe Mn N3 O4 S2
• SMILES: C1C[N]23CC[N]4([Fe]53(N=O)[S]1[Mn](C#[O])(C#[O])(Br)(C#[O])[S]5CC4)CCC2
• 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: 18.6248 ± 0.0015 Å
• b: 10.8713 ± 0.0009 Å
• c: 9.1657 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1855.8 ± 0.3 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 8
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No