Information card for entry 7221775

Structure parameters

• Formula: C62 H44 Cl10 O6 P6 Pd2
• Calculated formula: C62 H44 Cl10 O6 P6 Pd2
• SMILES: c12oc([P]3(c4ccc(o4)[P](c4ccccc4)c4ccc([P]1(c1ccccc1)[Pd]([P]1(c5oc([P](c6ccccc6)(c6oc([P](c7oc1cc7)c1ccccc1)cc6)[Pd]3(Cl)Cl)cc5)c1ccccc1)(Cl)Cl)o4)c1ccccc1)cc2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Phenylphosphinacalix[3]trifuran: synthesis, coordination and application in the Suzuki-Miyaura cross-coupling reaction in water
• Authors of publication: Sun, Yue; Yan, Meng-Qi; Liu, Yan; Lian, Ze-Yu; Meng, Tong; chen, Jian; Liu, Shenghua; Yu, Guang-Ao
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.319 ± 0.002 Å
• b: 19.982 ± 0.004 Å
• c: 18.209 ± 0.004 Å
• α: 90°
• β: 92.581 ± 0.004°
• γ: 90°
• Cell volume: 3387.3 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1176
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.2645
• Weighted residual factors for all reflections included in the refinement: 0.2747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No