Information card for entry 7012162

Structure parameters

• Formula: C92 H124 Cl4 N4 O14 Pd2 S8
• Calculated formula: C89.2 H106.4 Cl1.2 N4 O12 Pd2 S8
• Title of publication: Pd(ii) Complexes with thiacalix[4]-arene and -aniline; subtle, but distinct influences of phenol and aniline units on the 3-D structureThe X-ray structure for thiacalix[4]aniline-Pd(ii) was first reported in a communication.8
• Authors of publication: Katagiri, Hiroshi; Morohashi, Naoya; Iki, Nobuhiko; Kabuto, Chizuko; Miyano, Sotaro
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 4
• Pages of publication: 723
• a: 13.0224 ± 0.0007 Å
• b: 31.498 ± 0.0002 Å
• c: 13.5987 ± 0.0007 Å
• α: 90°
• β: 107.004 ± 0.0004°
• γ: 90°
• Cell volume: 5334.1 ± 0.4 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No