Information card for entry 7025577

Structure parameters

• Formula: C38 H38 Ca O6
• Calculated formula: C38 H38 Ca O6
• SMILES: [Ca]12(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)(OC(=CC(=[O]2)c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis and characterization of calcium beta-diketonate complexes. X-ray crystal and molecular structures of: [{Ca(tmhd)2}2(18-crown-6)], [Ca(dpp)2(thf)2] and [Ca(dpp)2(triglyme)].
• Authors of publication: El Habra, Naida; Benetollo, Franco; Casarin, Maurizio; Bolzan, Marco; Sartori, Andrea; Rossetto, Gilberto
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 34
• Pages of publication: 8064 - 8070
• a: 9.939 ± 0.002 Å
• b: 15.574 ± 0.003 Å
• c: 10.861 ± 0.002 Å
• α: 90°
• β: 104.1 ± 0.03°
• γ: 90°
• Cell volume: 1630.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No