Information card for entry 7030901

Structure parameters

• Formula: C20.96 H15 Br F Mn N2 O1.96 S
• Calculated formula: C20.96 H15 Br F Mn N2 O1.96 S
• 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: 13.942 ± 0.005 Å
• b: 11.412 ± 0.005 Å
• c: 14.573 ± 0.004 Å
• α: 90°
• β: 117.66 ± 0.03°
• γ: 90°
• Cell volume: 2053.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No