Information card for entry 7023179

Structure parameters

• Formula: C4 H4 Al2 Br6 N2
• Calculated formula: C4 H4 Al2 Br6 N2
• SMILES: [n]1([Al](Br)(Br)Br)cc[n](cc1)[Al](Br)(Br)Br
• 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: 6.9688 ± 0.0003 Å
• b: 15.8935 ± 0.0004 Å
• c: 7.506 ± 0.0003 Å
• α: 90°
• β: 117.596 ± 0.005°
• γ: 90°
• Cell volume: 736.78 ± 0.06 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No