Information card for entry 4117294

Structure parameters

• Chemical name: 1,6,11,16-Tetrakis[2-(acethylthioethyl)phenyl]porphyrine
• Formula: C62 H57 N5 O4 S4
• Calculated formula: C60.5 H57 N4.25 O4 S4
• Title of publication: Platonic Hexahedron Composed of Six Organic Faces with an Inscribed Au Cluster
• Authors of publication: Masanori Sakamoto; Daisuke Tanaka; Hironori Tsunoyama; Tatsuya Tsukuda; Yoshihiro Minagawa; Yutaka Majima; Toshiharu Teranishi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 816 - 819
• a: 17.1599 ± 0.0008 Å
• b: 17.1599 ± 0.0008 Å
• c: 9.3979 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2767.3 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No