Information card for entry 4071314

Structure parameters

• Formula: C149 H174 Cl6 N8 P4 Pd2 S4
• Calculated formula: C149 H174 Cl6 N8 P4 Pd2 S4
• SMILES: [Pd](Cl)(Cl)([P@@]1(C(=C(C)C)[C@@]23CCCC2=C1C(c1[nH]c(C(c2sc(C(c4[nH]c3cc4)(C)C)cc2)(C)C)cc1)(C)C)c1ccccc1)[P@@]1(C(=C(C)C)[C@@]23CCCC2=C1C(c1[nH]c(C(c2sc(C(c4[nH]c3cc4)(C)C)cc2)(C)C)cc1)(C)C)c1ccccc1.ClCCl.[Pd](Cl)(Cl)([P@]1(C(=C(C)C)[C@]23CCCC2=C1C(c1[nH]c(C(c2sc(C(c4[nH]c3cc4)(C)C)cc2)(C)C)cc1)(C)C)c1ccccc1)[P@]1(C(=C(C)C)[C@]23CCCC2=C1C(c1[nH]c(C(c2sc(C(c4[nH]c3cc4)(C)C)cc2)(C)C)cc1)(C)C)c1ccccc1.ClCCl
• Title of publication: Synthesis, Structures, and Coordinating Properties of Phosphole-Containing Hybrid Calixpyrroles
• Authors of publication: Nakabuchi, Takashi; Matano, Yoshihiro; Imahori, Hiroshi
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3142
• a: 14.0389 ± 0.001 Å
• b: 15.8468 ± 0.0013 Å
• c: 17.5829 ± 0.0011 Å
• α: 88.576 ± 0.003°
• β: 71.269 ± 0.002°
• γ: 84.408 ± 0.002°
• Cell volume: 3686.8 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No