Information card for entry 7030898

Structure parameters

• Formula: C14 H14 Br2 Mn N2 S
• Calculated formula: C14 H14 Br2 Mn N2 S
• SMILES: Cc1cccc2C=[N]3c4ccccc4[S](C)[Mn]3(Br)(Br)[n]12
• Title of publication: Tuning coordination modes of pyridine/thioether Schiff base (NNS) ligands to mononuclear manganese carbonyls.
• Authors of publication: Lumsden, Simone E. A.; Durgaprasad, Gummadi; Thomas Muthiah, Keren A.; Rose, Michael J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 10725 - 10738
• a: 11.838 ± 0.003 Å
• b: 10.124 ± 0.003 Å
• c: 13.654 ± 0.004 Å
• α: 90°
• β: 102.61 ± 0.007°
• γ: 90°
• Cell volume: 1596.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1217
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No