Information card for entry 4079117

Structure parameters

• Formula: C27 H47 Br Li2 O4
• Calculated formula: C27 H47 Br Li2 O4
• SMILES: [Li]1([Br][Li]([O]2CCCCC2)([O]2CCCCC2)[C]12=CC=C(C=C2)C)([O]1CCCCC1)[O]1CCCCC1
• Title of publication: Arylcalcium Iodides in Tetrahydropyran: Solution Stability in Comparison to Aryllithium Reagents
• Authors of publication: Langer, Jens; Köhler, Mathias; Fischer, Reinald; Dündar, Feyza; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6172
• a: 8.3611 ± 0.0003 Å
• b: 10.146 ± 0.0005 Å
• c: 17.387 ± 0.0008 Å
• α: 91.145 ± 0.002°
• β: 92.475 ± 0.003°
• γ: 102.95 ± 0.003°
• Cell volume: 1435.45 ± 0.11 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No