Information card for entry 7712375

Structure parameters

• Formula: C36 H46 Ga I N2 O2
• Calculated formula: C36 H46 Ga I N2 O2
• SMILES: I[Ga]123[N](=Cc4c(O1)c(C(C)(C)C)cc(C(C)(C)C)c4)c1ccccc1[N]3=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O2
• Title of publication: Group 13 Salphen compounds (In, Ga and Al): A comparison of their structural features and activities as catalysts for cyclic carbonate synthesis
• Authors of publication: Jaraba Cabrera, Diego; Lewis, Ryan; Díez-Poza, Carlos; Alvarez-Miguel, Lucia; Mosquera, Marta Elena Gonzalez; Hamilton, Alex; Whiteoak, Christopher J.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 7.6466 ± 0.0003 Å
• b: 18.2837 ± 0.0007 Å
• c: 25.0241 ± 0.0011 Å
• α: 90°
• β: 96.779 ± 0.002°
• γ: 90°
• Cell volume: 3474.1 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0663
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No