Information card for entry 4103970

Structure parameters

• Formula: C32 H33 Br Mg O2
• Calculated formula: C32 H33 Br Mg O2
• SMILES: Br[Mg]([O]1CCCC1)([O]1CCCC1)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Stable "Inverse" Sandwich Complex with Unprecedented Organocalcium(I): Crystal Structures of [(thf)2Mg(Br)-C6H2-2,4,6-Ph3] and [(thf)3Ca{μ-C6H3-1,3,5-Ph3}Ca(thf)3]
• Authors of publication: Sven Krieck; Helmar Görls; Lian Yu; Markus Reiher; Matthias Westerhausen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2977 - 2985
• a: 8.7189 ± 0.0002 Å
• b: 20.6162 ± 0.0005 Å
• c: 30.8439 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5544.2 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No