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Information card for entry 1516626
Preview
| Coordinates | 1516626.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H38 N8 |
|---|---|
| Calculated formula | C36 H38 N8 |
| SMILES | n1c2N=c3[nH]c(=Nc4nc(=Nc5[nH]c(N=c1c1c2cccc1)c(c5CCC)CCC)c1c4cccc1)c(c3CCC)CCC |
| Title of publication | Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids. |
| Authors of publication | Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 25 |
| Pages of publication | 4415 - 4424 |
| a | 15.3095 ± 0.0003 Å |
| b | 5.0915 ± 0.0001 Å |
| c | 20.1111 ± 0.0004 Å |
| α | 90° |
| β | 109.532 ± 0.0008° |
| γ | 90° |
| Cell volume | 1477.41 ± 0.05 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516626.cif |
| 119219 | 2014-07-05 | cif/ Updating files of 1516624, 1516625, 1516626 Original log message: Adding full bibliography for 1516624--1516626.cif. |
1516626.cif |
| 117172 | 2014-06-14 | cif/ Adding structures of 1516626 via cif-deposit CGI script. |
1516626.cif |
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Users of the data should acknowledge the original authors of the
structural data.