Information card for entry 8102230

Structure parameters

• Chemical name: bis(diglyme-O,O',O")bis((/m~2~-deutero)-trideuteroaluminate-D)calcium(II)
• Formula: C12 H28 Al2 Ca D8 O6
• Calculated formula: C12 H28 Al2 Ca D8 O6
• SMILES: C[O]1CC[O]2CC[O](C)[Ca]3412([2H][Al]([2H])([2H])[2H])([2H][Al]([2H])([2H])[2H])[O](CC[O]3CC[O]4C)C
• Title of publication: Crystal structure of bis(diglyme-O,O',O")bis((μ2-deutero)-trideuteroaluminato-D)calcium, Ca(AlD4)2(C6H14O3)2
• Authors of publication: Andre Pommerin; Michael Felderhoff; Richard Goddard; Claudia Weidenthaler
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 67
• a: 9.9889 ± 0.0002 Å
• b: 15.7816 ± 0.0003 Å
• c: 14.0935 ± 0.0002 Å
• α: 90°
• β: 92.758 ± 0.001°
• γ: 90°
• Cell volume: 2219.14 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No