Information card for entry 7023180

Structure parameters

• Formula: C4 H4 Al Br3 N2
• Calculated formula: C4 H4 Al Br3 N2
• 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: 11.2325 ± 0.0011 Å
• b: 6.7023 ± 0.0004 Å
• c: 11.8372 ± 0.0019 Å
• α: 90°
• β: 104.753 ± 0.014°
• γ: 90°
• Cell volume: 861.77 ± 0.18 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No