Information card for entry 7714457

Structure parameters

• Formula: C38 H52 Ga N3 O2 S
• Calculated formula: C38 H52 Ga N3 O2 S
• SMILES: [Ga]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(C(=O)Nc1ccccc1)CS(=O)C
• Title of publication: 1,3-C-H bond activation on a transient gallium(I)/isocyanate adduct.
• Authors of publication: Puthiyaveetil, Sruthi S.; Kassymbek, Aishabibi; Dmitrienko, Anton; Pilkington, Melanie; Nikonov, Georgii I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 12.1241 ± 0.0007 Å
• b: 19.7684 ± 0.0012 Å
• c: 15.2234 ± 0.0009 Å
• α: 90°
• β: 94.397 ± 0.002°
• γ: 90°
• Cell volume: 3637.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No