Information card for entry 7025578

Structure parameters

• Formula: C38.25 H40.5 Ca Cl0.5 O8
• Calculated formula: C38.25 H40 Ca Cl0.5 O8
• 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: 12.321 ± 0.003 Å
• b: 26.791 ± 0.003 Å
• c: 12.451 ± 0.003 Å
• α: 90°
• β: 111.06 ± 0.03°
• γ: 90°
• Cell volume: 3835.4 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1423
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No