Information card for entry 7042451

Structure parameters

• Formula: C16 H26 Cl Co N3 O5 Re S2
• Calculated formula: C16 H26 Cl Co N3 O5 Re S2
• SMILES: [Re]1(Cl)([S]2[Co]34([S]1CC[N]13CCC[N]4(CC1)CC2)N=O)(C#[O])(C#[O])C#[O].O1CCCC1
• 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: 8.4344 ± 0.0004 Å
• b: 22.0021 ± 0.001 Å
• c: 11.9816 ± 0.0008 Å
• α: 90°
• β: 97.361 ± 0.002°
• γ: 90°
• Cell volume: 2205.2 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• 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: 0.0278
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No