Information card for entry 7039106

Structure parameters

• Formula: C49 H43 F N3 O2 Rh S2
• Calculated formula: C49 H43 F N3 O2 Rh S2
• SMILES: [n]12[Rh]34(c5c(c1sc1ccc(cc21)C(C)(C)C)cccc5)([n]1c(sc2ccc(cc12)C(C)(C)C)c1c3cccc1)[N]1=C(OC[C@@H]1c1ccccc1)c1c(O4)cccc1F
• 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: 9.9533 ± 0.0007 Å
• b: 13.4582 ± 0.001 Å
• c: 15.8253 ± 0.0012 Å
• α: 90°
• β: 102.666 ± 0.002°
• γ: 90°
• Cell volume: 2068.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No