Information card for entry 7714456

Structure parameters

• Formula: C43 H51 Ga N4 O2
• Calculated formula: C43 H51 Ga N4 O2
• SMILES: [Ga]12(N(c3c(cccc3C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)N(C(=O)N(c1ccccc1)C2=O)c1ccccc1
• 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: 13.254 ± 0.002 Å
• b: 12.136 ± 0.002 Å
• c: 24.327 ± 0.004 Å
• α: 90°
• β: 97.271 ± 0.006°
• γ: 90°
• Cell volume: 3881.5 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1319
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.2423
• Weighted residual factors for all reflections included in the refinement: 0.2544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No