Information card for entry 1573165

Structure parameters

• Formula: C66 H78 Ga2 I4 N4
• Calculated formula: C66 H78 Ga2 I4 N4
• SMILES: c1(c2ccccc2)n(c2c([n+]1c1c(C(C)C)cccc1C(C)C)[Ga](c1c([Ga]2(I)I)[n+](c(c2ccccc2)n1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(I)I)c1c(cccc1C(C)C)C(C)C
• Title of publication: Annulated carbocyclic gallylene and bis-gallylene with two-coordinated Ga(i) atoms.
• Authors of publication: Merschel, Arne; Heda, Shkelqim; Vishnevskiy, Yury V.; Neumann, Beate; Stammler, Hans-Georg; Ghadwal, Rajendra S.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 2222 - 2230
• a: 10.5694 ± 0.0001 Å
• b: 12.1801 ± 0.0001 Å
• c: 13.6704 ± 0.0001 Å
• α: 101.963 ± 0.001°
• β: 98.911 ± 0.001°
• γ: 107.53 ± 0.001°
• Cell volume: 1596.52 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.0385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0511
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No