Information card for entry 7712529

Structure parameters

• Chemical name: (thianth-py2)Mn(CO)3Br
• Formula: C29 H22 Br Mn N2 O4 S2
• Calculated formula: C29 H22 Br Mn N2 O4 S2
• Title of publication: Distal scaffold flexibility accelerates ligand substitution kinetics in manganese(I) tricarbonyls: flexible thianthrene <i>versus</i> rigid anthracene scaffolds.
• Authors of publication: Labrecque, Jordan; Cho, Yae-In; McIntosh, Daniel K.; Agboola, Faridat; Rose, Michael J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 8.7988 ± 0.0002 Å
• b: 9.5552 ± 0.0003 Å
• c: 17.5608 ± 0.0004 Å
• α: 74.444 ± 0.002°
• β: 80.984 ± 0.002°
• γ: 76.153 ± 0.002°
• Cell volume: 1374.22 ± 0.06 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No