Information card for entry 4514354

Structure parameters

• Formula: C33 H36 Fe N3 O3 P S4
• Calculated formula: C33 H36 Fe N3 O3 P S4
• SMILES: [Fe]123(Sc4ccccc4[N]2=C(c2ccccc2SC)C(=[N]3c2c(S1)cccc2)c1ccccc1SC)[P](OC)(OC)OC.N#CC
• Title of publication: Efficient and Selective Iron-Complex-Catalyzed Hydroboration of Aldehydes
• Authors of publication: Das, Uttam K.; Higman, Carolyn S.; Gabidullin, Bulat; Hein, Jason E.; Baker, R. Tom
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1076
• a: 28.2857 ± 0.0008 Å
• b: 7.9962 ± 0.0002 Å
• c: 15.1492 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3426.42 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No