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Information card for entry 1553701
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1553701.cif |
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Original paper (by DOI) | HTML |
Formula | C39 H50 N2 O S4 |
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Calculated formula | C39 H50 N2 O S4 |
SMILES | c1(cccs1)c1sc(cc1CCCCCCCC)c1nnc(cc1)c1sc(c(c1)CCCCCCCC)c1sccc1.O=C(C)C |
Title of publication | Synthesis and properties of open-cage fullerene C60 derivatives: impact of the extended π-conjugation |
Authors of publication | Hashikawa, Yoshifumi; Yasui, Hidefumi; Kurotobi, Kei; Murata, Yasujiro |
Journal of publication | Materials Chemistry Frontiers |
Year of publication | 2018 |
Journal volume | 2 |
Journal issue | 2 |
Pages of publication | 206 |
a | 7.622 ± 0.003 Å |
b | 14.074 ± 0.005 Å |
c | 18.644 ± 0.007 Å |
α | 108.82 ± 0.004° |
β | 99.259 ± 0.005° |
γ | 95.596 ± 0.003° |
Cell volume | 1844.3 ± 1.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0411 |
Residual factor for significantly intense reflections | 0.035 |
Weighted residual factors for significantly intense reflections | 0.0926 |
Weighted residual factors for all reflections included in the refinement | 0.1025 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1553701.html
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Users of the data should acknowledge the original authors of the
structural data.