Information card for entry 7030897

Structure parameters

• Formula: C18 H16 Br Cl2 Mn N2 O3 S
• Calculated formula: C18 H16 Br Cl2 Mn N2 O3 S
• SMILES: Cc1cccc2C=[N](c3ccccc3SC)[Mn](C#[O])(C#[O])(C#[O])([n]12)Br.C(Cl)Cl
• 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: 8.7613 ± 0.0003 Å
• b: 10.8921 ± 0.0004 Å
• c: 13.0888 ± 0.0005 Å
• α: 66.319 ± 0.002°
• β: 79.79 ± 0.002°
• γ: 69.483 ± 0.002°
• Cell volume: 1070.35 ± 0.07 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No