Information card for entry 4079111

Structure parameters

• Formula: C27 H47 Ca I O4
• Calculated formula: C27 H47 Ca I O4
• SMILES: I[Ca]([O]1CCCCC1)([O]1CCCCC1)([O]1CCCCC1)([O]1CCCCC1)c1ccc(cc1)C
• 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: 8.6834 ± 0.0002 Å
• b: 8.9379 ± 0.0002 Å
• c: 37.5356 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2913.19 ± 0.12 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0742
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No