Information card for entry 7012163

Structure parameters

• Formula: C83.5 H103.5 Cl10.5 N8 Pd2 S8
• Calculated formula: C83.5 H103.5 Cl10.5 N8 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: 16.0963 ± 0.0004 Å
• b: 35.1851 ± 0.0004 Å
• c: 17.7567 ± 0.0009 Å
• α: 90°
• β: 104.008 ± 0.0004°
• γ: 90°
• Cell volume: 9757.4 ± 0.6 ų
• Cell temperature: 230.2 K
• Number of distinct elements: 6
• 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: 0.0867
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No