Information card for entry 4033530

Structure parameters

• Formula: C171 H156 N6 O6 P6 Pd3
• Calculated formula: C171 H156 N6 O6 P6 Pd3
• SMILES: c12c(C)c3c(c(c4cc(cc(c5cc[n](cc5)[Pd]5([P](c6ccccc6)(c6ccccc6)CCC[P]5(c5ccccc5)c5ccccc5)[n]5ccc(c6c(c(cc(c6)C)c6c(c(c(c(c6C)c6cc(cc(c6O)c6cc[n]([Pd]7([P](CCC[P]7(c7ccccc7)c7ccccc7)(c7ccccc7)c7ccccc7)[n]7ccc(cc7)c7c(c2cc(c7)C)O)cc6)C)C)c2c(O)c(cc(c2)C)c2cc[n]([Pd]6([P](c7ccccc7)(c7ccccc7)CCC[P]6(c6ccccc6)c6ccccc6)[n]6ccc(c7c(O)c3cc(c7)C)cc6)cc2)C)O)cc5)c4O)C)c1C)C
• Title of publication: Hexaphenolic Rigid Cages Prepared by Self-Organization of C_{3 v} Tridentates.
• Authors of publication: Abe, Hajime; Hashikawa, Daisuke; Minami, Takaya; Ohtani, Kohei; Masuda, Kentaro; Matsumoto, Shinya; Inouye, Masahiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3132 - 3141
• a: 27.1507 ± 0.0002 Å
• b: 19.4075 ± 0.00015 Å
• c: 29.45 ± 0.0002 Å
• α: 90°
• β: 106.74 ± 0.0008°
• γ: 90°
• Cell volume: 14860.3 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No