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Information card for entry 1502692
Preview
| Coordinates | 1502692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C126 H66 N8 Zn |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1502692.cif |
| 153864 | 2015-09-01 | cif/1/50/26/ (saulius@koala.ibt.lt) Moving _journal_paper_doi together with the rest of the bibliography tags in 1502692.cif. |
1502692.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502692.cif |
| 36645 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502692 via cif-deposit CGI script. |
1502692.cif |
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