Information card for entry 4336198

Structure parameters

• Formula: C66 H60 N12 Pd3
• Calculated formula: C66 H60 N12 Pd3
• SMILES: C1C[NH2][Pd]2([NH2]1)[n]1ccc(cc1)C#Cc1cc(C#Cc3cc[n](cc3)[Pd]3([NH2]CC[NH2]3)[n]3ccc(cc3)C#Cc3cc(ccc3)C#Cc3cc[n]([Pd]4([NH2]CC[NH2]4)[n]4ccc(cc4)C#Cc4cc(ccc4)C#Cc4cc[n]2cc4)cc3)ccc1
• Title of publication: Synthesis and Characterization of Molecular Hexagons and Rhomboids and Subsequent Encapsulation of Keggin-Type Polyoxometalates by Molecular Hexagons
• Authors of publication: Kazuhiro Uehara; Takamichi Oishi; Takayuki Hirose; Noritaka Mizuno
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11200 - 11209
• a: 30.465 ± 0.001 Å
• b: 30.465 ± 0.001 Å
• c: 8.7859 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7061.9 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.631
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No