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Information card for entry 4120461
Preview
Coordinates | 4120461.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C96 H70 N8 S8 |
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Calculated formula | C96 H82 N8 S8 |
SMILES | c12c(c(Sc3c(C)cccc3C)ccc2Sc2c(C)cccc2C)c2=Nc3nc(=Nc4c5c(c(ccc5Sc5c(cccc5C)C)Sc5c(cccc5C)C)c(N=c5nc(c6c5c(Sc5c(cccc5C)C)ccc6Sc5c(cccc5C)C)N=c1[nH]2)[nH]4)c1c3c(Sc2c(cccc2C)C)ccc1Sc1c(cccc1C)C |
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 | 39.099 ± 0.005 Å |
b | 11.4435 ± 0.0014 Å |
c | 27.428 ± 0.006 Å |
α | 90° |
β | 132.005 ± 0.001° |
γ | 90° |
Cell volume | 9119 ± 3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0685 |
Residual factor for significantly intense reflections | 0.0424 |
Weighted residual factors for significantly intense reflections | 0.1079 |
Weighted residual factors for all reflections included in the refinement | 0.1158 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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