Information card for entry 7019721

Structure parameters

• Formula: C82 H92 Ga N4 Na O2
• Calculated formula: C82 H92 Ga N4 Na O2
• SMILES: [Ga]1(N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)[Na]1([O](CC)CC)[N](CC[N]1(C)C)(C)C.O(CC)CC
• Title of publication: Synthesis and characterisation of anionic and neutral gallium(i) N-heterocyclic carbene analogues.
• Authors of publication: Dange, Deepak; Choong, Sam L.; Schenk, Christian; Stasch, Andreas; Jones, Cameron
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 31
• Pages of publication: 9304 - 9315
• a: 12.676 ± 0.003 Å
• b: 20.958 ± 0.004 Å
• c: 14.496 ± 0.003 Å
• α: 90°
• β: 111.37 ± 0.03°
• γ: 90°
• Cell volume: 3586.3 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No