Information card for entry 4071313

Structure parameters

• Formula: C75 H88 Cl4 N4 P2 Pd S2
• Calculated formula: C75 H88 Cl4 N4 P2 Pd S2
• SMILES: [Pd](Cl)(Cl)([P]1(C2=C3CCCC3=C1C(C)(C)c1[nH]c(cc1)C(C)(C)c1sc(cc1)C(C)(C)c1[nH]c(cc1)C2(C)C)c1ccccc1)[P]1(C2=C3CCCC3=C1C(C)(C)c1[nH]c(cc1)C(C)(C)c1sc(cc1)C(C)(C)c1[nH]c(cc1)C2(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: 13.0181 ± 0.001 Å
• b: 16.1257 ± 0.0013 Å
• c: 19.4032 ± 0.0017 Å
• α: 83.596 ± 0.003°
• β: 82.667 ± 0.003°
• γ: 70.28 ± 0.002°
• Cell volume: 3792.8 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No