Information card for entry 7039105

Structure parameters

• Common name: MDRhS
• Formula: C40 H42 Cl4 F6 N4 P Rh S2
• Calculated formula: C40 H42 Cl4 F6 N4 P Rh S2
• Title of publication: Expanding the family of bis-cyclometalated chiral-at-metal rhodium(iii) catalysts with a benzothiazole derivative.
• Authors of publication: Ma, Jiajia; Shen, Xiaodong; Harms, Klaus; Meggers, Eric
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8320 - 8323
• a: 12.3943 ± 0.0005 Å
• b: 13.26 ± 0.0006 Å
• c: 14.1991 ± 0.0006 Å
• α: 102.772 ± 0.002°
• β: 104.015 ± 0.002°
• γ: 90.825 ± 0.002°
• Cell volume: 2202.41 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No