Information card for entry 4120457

Structure parameters

• Formula: C98 H86 As Cl N8 O6 S8
• Calculated formula: C98 H86 As Cl N8 O6 S8
• SMILES: [As]123(OC)(OC)[n]4c5=Nc6n3c(N=c3[n]2c(N=c2n1c(=Nc4c1c5c(ccc1Sc1c(cccc1C)C)Sc1c(cccc1C)C)c1c(ccc(c21)Sc1c(cccc1C)C)Sc1c(cccc1C)C)c1c(ccc(c31)Sc1c(cccc1C)C)Sc1c(cccc1C)C)c1c(ccc(c61)Sc1c(cccc1C)C)Sc1c(cccc1C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Design, Synthesis, and Properties of Phthalocyanine Complexes with Main-Group Elements Showing Main Absorption and Fluorescence beyond 1000 nm.
• Authors of publication: Furuyama, Taniyuki; Satoh, Koh; Kushiya, Tomofumi; Kobayashi, Nagao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 2
• Pages of publication: 765 - 776
• a: 16.183 ± 0.006 Å
• b: 22.854 ± 0.008 Å
• c: 30.773 ± 0.009 Å
• α: 90°
• β: 118.013 ± 0.014°
• γ: 90°
• Cell volume: 10048 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.2623
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.646
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No