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Information card for entry 4035124
Preview
Coordinates | 4035124.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C68 H24 O8 |
---|---|
Calculated formula | C68 H24 O8 |
SMILES | c12c3c4c5c6c7c8c9c(c%10c1c1c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c9c9c%20c%17c(c%109)c1c%12%16)C8(C1=C8C%21(c%19c9c(c%10c%14C%12(C%14=C(C4(OC)c(c%13%12)c3%11)C3(C5=C7C1(C1=C3C%14(C%10=C9C81OC)OC)OC)OC)OC)c%15%18)OC)OC)c26 |
Title of publication | Octaalkoxyfullerenes: Widely LUMO-Tunable C<sub>2 v</sub>-Symmetric Fullerene Derivatives. |
Authors of publication | Ueno, Hiroshi; Uchiyama, Kouya; Ma, Yue; Watanabe, Keita; Yoza, Kenji; Matsuo, Yutaka; Moriyama, Hiroshi |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 17 |
Pages of publication | 10655 - 10659 |
a | 11.8424 ± 0.0003 Å |
b | 11.8424 ± 0.0003 Å |
c | 23.682 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 2876.26 ± 0.13 Å3 |
Cell temperature | 120 ± 0.2 K |
Ambient diffraction temperature | 120 ± 0.2 K |
Number of distinct elements | 3 |
Space group number | 154 |
Hermann-Mauguin space group symbol | P 32 2 1 |
Hall space group symbol | P 32 2" |
Residual factor for all reflections | 0.0502 |
Residual factor for significantly intense reflections | 0.0389 |
Weighted residual factors for significantly intense reflections | 0.0823 |
Weighted residual factors for all reflections included in the refinement | 0.0858 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
226610 (current) | 2019-11-11 | cif/ Adding structures of 4035124 via cif-deposit CGI script. |
4035124.cif |
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Users of the data should acknowledge the original authors of the
structural data.