Information card for entry 1573163

Structure parameters

• Formula: C78 H90 Cl4 Ga2 N4
• Calculated formula: C66 H78 Cl4 Ga2 N4
• SMILES: c1(c2ccccc2)n(c2c([n+]1c1c(cccc1C(C)C)C(C)C)[Ga](c1c([Ga]2(Cl)Cl)[n+](c(c2ccccc2)n1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Cl)Cl)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: 10.3023 ± 0.0008 Å
• b: 18.4534 ± 0.0013 Å
• c: 20.0384 ± 0.0016 Å
• α: 90°
• β: 103.039 ± 0.007°
• γ: 90°
• Cell volume: 3711.3 ± 0.5 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No