Information card for entry 4117293

Structure parameters

• Chemical name: 5,10,15,20-Tetrakis[2-(acetylthiomethyl)phenyl]porphyrin
• Formula: C56 H46 N4 O4 S4
• Calculated formula: C56 H46 N4 O4 S4
• SMILES: S(Cc1c(C2=c3[nH]c(=C(C4=NC(=C(c5[nH]c(cc5)C(=C5N=C2C=C5)c2c(cccc2)CSC(=O)C)c2c(cccc2)CSC(=O)C)C=C4)c2c(cccc2)CSC(=O)C)cc3)cccc1)C(=O)C
• 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: 13.314 ± 0.0009 Å
• b: 26.852 ± 0.0016 Å
• c: 15.605 ± 0.0008 Å
• α: 90°
• β: 118.268 ± 0.004°
• γ: 90°
• Cell volume: 4913.6 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1285
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No