Information card for entry 4079113

Structure parameters

• Formula: C26 H44 Br Ca I O4
• Calculated formula: C26 H44 Br Ca I O4
• SMILES: [Ca](I)([O]1CCCCC1)([O]1CCCCC1)([O]1CCCCC1)([O]1CCCCC1)c1ccc(Br)cc1
• 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: 8.8432 ± 0.0005 Å
• b: 8.9677 ± 0.0005 Å
• c: 37.2212 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2951.8 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No