Information card for entry 7705384

Structure parameters

• Formula: C21 H34 Cl6 F12 N2 O7 Sr
• Calculated formula: C21 H34 Cl6 F12 N2 O7 Sr
• SMILES: [Sr]1234567([O]9CC[N]1(CC[O]2CC[N]3(CC[O]4CC9)CC(O6)(C(F)(F)F)C(F)(F)[F]7)CC(O5)(C(F)(F)F)C(F)(F)F)[OH2].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.O
• 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: 11.5178 ± 0.0011 Å
• b: 12.8516 ± 0.0012 Å
• c: 13.4163 ± 0.001 Å
• α: 93.561 ± 0.003°
• β: 112.062 ± 0.003°
• γ: 99.661 ± 0.003°
• Cell volume: 1797.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No