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Information card for entry 1502692
Preview
Coordinates | 1502692.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C126 H66 N8 Zn |
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Calculated formula | C111 H51 N5 Zn |
SMILES | [Zn]123([n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c1c5cc4[C@H]5c7ccccc7[C@@H](c4c1)C14C75c5c8c9c1c1c%10c4c4c%11c7c7c5c5c%12c8c8c9c9c1c1c%13c%10c%10c4c4c%11c%11c7c7c5c5c%12c%12c8c8c9c1c1c9c%13c%10c%10c4c4c%11c7c7c5c5c%12c8c1c1c9c%10c4c7c51)c(c2CCCC)C)c(c3CC)CC)c(c6C)CCCC)[n]1ccccc1 |
Title of publication | Synthesis, crystal structure, and photodynamics of π-expanded porphyrin-fullerene dyads synthesized by Diels-Alder reaction. |
Authors of publication | Yamada, Hiroko; Ohkubo, Kei; Kuzuhara, Daiki; Takahashi, Tetsuro; Sandanayaka, Atula S. D.; Okujima, Tetsuo; Ohara, Keishi; Ito, Osamu; Uno, Hidemitsu; Ono, Noboru; Fukuzumi, Shunichi |
Journal of publication | The journal of physical chemistry. B |
Year of publication | 2010 |
Journal volume | 114 |
Journal issue | 45 |
Pages of publication | 14717 - 14728 |
a | 13.8831 ± 0.0003 Å |
b | 17.7009 ± 0.0003 Å |
c | 18.0031 ± 0.0003 Å |
α | 97.4088 ± 0.0007° |
β | 106.035 ± 0.0007° |
γ | 103.607 ± 0.0007° |
Cell volume | 4042.63 ± 0.13 Å3 |
Cell temperature | 93.1 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1061 |
Residual factor for significantly intense reflections | 0.0714 |
Weighted residual factors for significantly intense reflections | 0.1614 |
Weighted residual factors for all reflections included in the refinement | 0.1846 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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