Information card for entry 2013529

Structure parameters

• Formula: C12 H18 Al3 Br9 N6
• Calculated formula: C12 H18 Al3 Br9 N6
• SMILES: [Al](Br)([N]#CC)([N]#CC)([N]#CC)([N]#CC)[N]#CC.[Al](Br)(Br)(Br)[Br-].[Al](Br)(Br)(Br)[Br-].N#CC
• Title of publication: Pentaacetonitrilebromoaluminium(III) bis[tetrabromoaluminium(III)] acetonitrile solvate
• Authors of publication: Junk, Peter C.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: m289 - m290
• a: 10.406 ± 0.001 Å
• b: 14.479 ± 0.002 Å
• c: 21.421 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3227.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.027
• Goodness-of-fit parameter for all reflections: 0.966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes