Information card for entry 4071311

Structure parameters

• Formula: C76 H90 Cl6 N4 P2 Pt S2
• Calculated formula: C76 H90 Cl6 N4 P2 Pt S2
• SMILES: [Pt](Cl)(Cl)([P]1(C2=C3CCCC3=C1C(c1[nH]c(C(c3sc(C(c4[nH]c(C2(C)C)cc4)(C)C)cc3)(C)C)cc1)(C)C)c1ccccc1)[P]1(C2=C3CCCC3=C1C(c1[nH]c(C(c3sc(C(c4[nH]c(C2(C)C)cc4)(C)C)cc3)(C)C)cc1)(C)C)c1ccccc1.ClCCl.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: 12.9763 ± 0.0017 Å
• b: 16.01 ± 0.002 Å
• c: 19.146 ± 0.003 Å
• α: 81.601 ± 0.005°
• β: 83.493 ± 0.006°
• γ: 70.065 ± 0.004°
• Cell volume: 3690.5 ± 0.9 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: 0.0541
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No