Information card for entry 4088316

Structure parameters

• Formula: C72 H82 Cl8 O2 P2 Pd2
• Calculated formula: C72 H82 Cl8 O2 P2 Pd2
• SMILES: c12c3cc(cc1Cc1c(c(Cc4c(c(Cc5c(c(C3)cc(c5)C(C)(C)C)OC)cc(c4)C(C)(C)C)[P](c3ccccc3)(c3ccccc3)[Pd]3([Cl][Pd]([P]2(c2ccccc2)c2ccccc2)(Cl)[Cl]3)Cl)cc(c1)C(C)(C)C)OC)C(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Pd(II) Complexes Ligated by 1,3-Bis(diphenylphosphino)calix[4]arene: Preparation, X-ray Structures, and Catalyses
• Authors of publication: Hirasawa, Kengo; Tanaka, Shinya; Horiuchi, Takeru; Kobayashi, Takahiro; Sato, Takumi; Morohashi, Naoya; Hattori, Tetsutaro
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 3
• Pages of publication: 420
• a: 15.7273 ± 0.0016 Å
• b: 22.611 ± 0.002 Å
• c: 19.685 ± 0.002 Å
• α: 90°
• β: 102.362 ± 0.001°
• γ: 90°
• Cell volume: 6837.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No