Information card for entry 1573160

Structure parameters

• Formula: C84 H100 Ga2 N4
• Calculated formula: C84 H100 Ga2 N4
• SMILES: c12n(c3c(cccc3C(C)C)C(C)C)c(c3ccccc3)[n+](c2[GaH2]c2c(n(c3c(cccc3C(C)C)C(C)C)c(c3ccccc3)[n+]2c2c(cccc2C(C)C)C(C)C)[GaH2]1)c1c(cccc1C(C)C)C(C)C.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 17.2516 ± 0.0002 Å
• b: 17.2516 ± 0.0002 Å
• c: 47.4743 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14129.2 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No