Information card for entry 7705378

Structure parameters

• Formula: C42 H68 Ca N2 O6
• Calculated formula: C42 H68 Ca N2 O6
• Title of publication: Alkaline-earth complexes with macrocyclic-functionalised bis(phenolate)s and bis(fluoroalkoxide)s.
• Authors of publication: Hammoud, Joanna; Abou-Khalil, Fatima; Roisnel, Thierry; Dorcet, Vincent; Bour, Christophe; Gandon, Vincent; Lebœuf, David; Carpentier, Jean-François; Sarazin, Yann
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 37
• Pages of publication: 13017 - 13028
• a: 16.4124 ± 0.0008 Å
• b: 18.4546 ± 0.001 Å
• c: 27.6735 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8381.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No