Information card for entry 1557864

Structure parameters

• Formula: C44 H59 In N2 O S
• Calculated formula: C44 H59 In N2 O S
• SMILES: [In]12(Oc3c(C(c4ccccc4)(C)C)cc(cc3C=[N]2[C@@H]2CCCC[C@H]2[NH]1Cc1sccc1)C(c1ccccc1)(C)C)(CC(C)C)CC(C)C.[In]12(Oc3c(C(c4ccccc4)(C)C)cc(cc3C=[N]2[C@H]2CCCC[C@@H]2[NH]1Cc1sccc1)C(c1ccccc1)(C)C)(CC(C)C)CC(C)C
• Title of publication: Cationic indium catalysts for ring opening polymerization: tuning reactivity with hemilabile ligands
• Authors of publication: Goonesinghe, Chatura; Roshandel, Hootan; Diaz, Carlos; Jung, Hyuk-Joon; Nyamayaro, Kudzanai; Ezhova, Maria; Mehrkhodavandi, Parisa
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 25
• Pages of publication: 6485 - 6491
• a: 18.3672 ± 0.0015 Å
• b: 14.0583 ± 0.0012 Å
• c: 17.9736 ± 0.0014 Å
• α: 90°
• β: 118.814 ± 0.001°
• γ: 90°
• Cell volume: 4066.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No