Information card for entry 2312764

Structure parameters

• Common name: (<i>S</i>,<i>S</i>)-Jacobsen's Ligand
• Chemical name: (<i>S</i>,<i>S</i>)-(+)-<i>N</i>,<i>N</i>'-Bis(3,5-di-<i>tert</i>-\ butylsalicylidene)-1,2-cyclohexanediaminomanganese(III) chloride
• Formula: C36 H54 N2 O2
• Calculated formula: C36 H54 N2 O2
• SMILES: N(=C\c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)/[C@H]1CCCC[C@@H]1/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• Title of publication: Fast event-based electron counting for small-molecule structure determination by MicroED.
• Authors of publication: Vlahakis, Niko; Qu, Songrong; Richards, Logan S.; Moraes, Lygia Silva de; Cascio, Duilio; Nelson, Hosea M.; Rodriguez, Jose A.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 3
• Pages of publication: 116 - 130
• a: 7.16 ± 0.002 Å
• b: 19.44 ± 0.0019 Å
• c: 29.78 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4145.1 ± 1.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1707
• Residual factor for significantly intense reflections: 0.1167
• Weighted residual factors for significantly intense reflections: 0.318
• Weighted residual factors for all reflections included in the refinement: 0.3641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No