Information card for entry 7712528

Structure parameters

• Chemical name: thianth-py2
• Formula: C23 H16 Cl2 N2 S2
• Calculated formula: C23 H16 Cl2 N2 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: 7.5739 ± 0.0002 Å
• b: 11.5905 ± 0.0003 Å
• c: 11.9375 ± 0.0003 Å
• α: 77.276 ± 0.002°
• β: 88.191 ± 0.002°
• γ: 83.065 ± 0.002°
• Cell volume: 1014.71 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No