Information card for entry 2216324

Structure parameters

• Chemical name: <i>trans</i>-Bis(1,2-dimethoxyethane- κ^2^<i>O</i>,<i>O</i>')diiodido(tetrahydrofuran-κ<i>O</i>)calcium(II)
• Formula: C12 H28 Ca I2 O5
• Calculated formula: C12 H28 Ca I2 O5
• SMILES: C1CCC[O]1[Ca]12(I)(I)([O](C)CC[O]1C)[O](C)CC[O]2C
• Title of publication: <i>trans</i>-Bis(1,2-dimethoxyethane-κ^2^<i>O</i>,<i>O</i>')diiodido(tetrahydrofuran-κ<i>O</i>)calcium(II)
• Authors of publication: Gärtner, Martin; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3169 - m3169
• a: 12.8976 ± 0.0004 Å
• b: 11.2682 ± 0.0004 Å
• c: 15.2359 ± 0.0005 Å
• α: 90°
• β: 114.715 ± 0.002°
• γ: 90°
• Cell volume: 2011.44 ± 0.12 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes