Information card for entry 4079116

Structure parameters

• Formula: C35 H57 Ca I O5
• Calculated formula: C35 H57 Ca I O5
• SMILES: I[Ca]([O]1CCCCC1)([O]1CCCCC1)([O]1CCCCC1)([O]1CCCCC1)c1cc2ccccc2cc1.C1OCCCC1
• 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: 8.9143 ± 0.0002 Å
• b: 9.6609 ± 0.0003 Å
• c: 21.5944 ± 0.0007 Å
• α: 101.289 ± 0.001°
• β: 97.47 ± 0.002°
• γ: 93.212 ± 0.002°
• Cell volume: 1801.89 ± 0.09 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: 0.0665
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No