Information card for entry 7030899

Structure parameters

• Formula: C16 H14 Br Mn N2 O2 S
• Calculated formula: C16 H14 Br Mn N2 O2 S
• SMILES: c1cccc2C(C)=[N]3c4ccccc4[S](C)[Mn]3(C#[O])(C#[O])([n]12)Br
• 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: 8.7752 ± 0.0019 Å
• b: 12.659 ± 0.003 Å
• c: 14.644 ± 0.003 Å
• α: 90°
• β: 92.798 ± 0.005°
• γ: 90°
• Cell volume: 1624.8 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No