Information card for entry 4313970

Structure parameters

• Chemical name: compound 4
• Formula: C20 H34 Al Br O2
• Calculated formula: C20 H34 Al Br O2
• SMILES: [Al](Br)(C#CC(C)(C)C)(C#CC(C)(C)C)([O]1CCCC1)[O]1CCCC1
• Title of publication: Neutral and Ionic Aluminum, Gallium, and Indium Compounds Carrying Two or Three Terminal Ethynyl Groups
• Authors of publication: Marcus Schiefer; N. Dastagiri Reddy; Hans-Jürgen Ahn; Andreas Stasch; Herbert W. Roesky; A. Christine Schlicker; Hans-Georg Schmidt; Mathias Noltemeyer; Denis Vidovic
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4970 - 4976
• a: 10.278 ± 0.002 Å
• b: 12.082 ± 0.002 Å
• c: 17.997 ± 0.004 Å
• α: 90°
• β: 91.59 ± 0.03°
• γ: 90°
• Cell volume: 2234 ± 0.8 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 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: 0.0998
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No