Information card for entry 4079765

Structure parameters

• Formula: C22 H36 Ca Cl I O4
• Calculated formula: C22 H36 Ca Cl I O4
• SMILES: [Ca](I)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)(c1cc(Cl)ccc1)[O]1CCCC1
• Title of publication: Synthesis and Molecular Structures of Meta-Substituted Arylcalcium Iodides
• Authors of publication: Köhler, Mathias; Langer, Jens; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 24
• Pages of publication: 8647
• a: 7.9202 ± 0.0005 Å
• b: 10.228 ± 0.0007 Å
• c: 31.556 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2556.3 ± 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: 0.1001
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.291
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No