Information card for entry 7023183

Structure parameters

• Formula: C4 H4 Ga I3 N2
• Calculated formula: C4 H4 Ga I3 N2
• SMILES: I[Ga](I)(I)[n]1ccncc1
• Title of publication: Structural and thermodynamic properties of molecular complexes of aluminum and gallium trihalides with bifunctional donor pyrazine: decisive role of Lewis acidity in 1D polymer formation.
• Authors of publication: Sevastianova, Tatiana N.; Bodensteiner, Michael; Lisovenko, Anna S.; Davydova, Elena I.; Scheer, Manfred; Susliakova, Tatiana V.; Krasnova, Irina S.; Timoshkin, Alexey Y.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 32
• Pages of publication: 11589 - 11599
• a: 7.1493 ± 0.001 Å
• b: 9.3992 ± 0.0017 Å
• c: 9.5165 ± 0.0012 Å
• α: 60.776 ± 0.016°
• β: 79.488 ± 0.012°
• γ: 87.758 ± 0.013°
• Cell volume: 547.79 ± 0.17 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No