Information card for entry 1546083

Structure parameters

• Formula: C158 H194 Cr2 F18 N6 O47 P6 Pd3 S6
• Calculated formula: C137 H126 Cr2 F6 N6 O18 P6 Pd3 S2
• SMILES: [Pd]12([P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccc(cc1)C1=[O][Cr]345(OC(=C1)C)[O]=C(c1cc[n]([Pd]6([P](CCC[P]6(c6ccccc6)c6ccccc6)(c6ccccc6)c6ccccc6)[n]6ccc(C7=[O][Cr]89(OC(=CC(=[O]8)C)c8cc[n]2cc8)(OC(=C7)C)[O]=C(c2cc[n]([Pd]7([P](CCC[P]7(c7ccccc7)c7ccccc7)(c7ccccc7)c7ccccc7)[n]7ccc(cc7)C(=[O]4)C=C(O5)C)cc2)C=C(O9)C)cc6)cc1)C=C(O3)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: [MIII2MII3]n+ trigonal bipyramidal cages based on diamagnetic and paramagnetic metalloligands.
• Authors of publication: Brechin, Euan K.; Sanz, Sergio; O'Connor, Helen; Martí-Centelles, Vicente; Comar, Priyanka; Pitak, Mateusz; Coles, Simon; Lorusso, Giulia; Palacios, Elias; Evangelisti, Marco; Baldansuren, Amgalanbaatar; Chilton, Nicholas F.; Weihe, Høgni; McInnes, Eric J. L.; Lusby, Paul; Piligkos, Stergios
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 18.4407 ± 0.0009 Å
• b: 22.0037 ± 0.0009 Å
• c: 27.1925 ± 0.001 Å
• α: 104.146 ± 0.003°
• β: 109.298 ± 0.004°
• γ: 95.522 ± 0.004°
• Cell volume: 9907.3 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2197
• Weighted residual factors for all reflections included in the refinement: 0.2423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No