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Information card for entry 1516625
Preview
| Coordinates | 1516625.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H56 Cl6 N14 O4 |
|---|---|
| Calculated formula | C64 H56 Cl6 N14 O4 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.O(c1cc2c3[nH]c(N=c4nc(n[nH]4)N=c4[nH]c(=Nc5nc(n[nH]5)=N3)c3c4cc(Oc4c(cccc4C)C)c(Oc4c(cccc4C)C)c3)c2cc1Oc1c(cccc1C)C)c1c(C)cccc1C.n1ccccc1.n1ccccc1 |
| 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 | 8.1267 ± 0.0001 Å |
| b | 12.3186 ± 0.0002 Å |
| c | 15.8366 ± 0.0003 Å |
| α | 93.4245 ± 0.0009° |
| β | 100.543 ± 0.0009° |
| γ | 92.7206 ± 0.001° |
| Cell volume | 1553.09 ± 0.04 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 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 | 0.0633 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516625.cif |
| 176729 | 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. |
1516625.cif |
| 119219 | 2014-07-05 | cif/ Updating files of 1516624, 1516625, 1516626 Original log message: Adding full bibliography for 1516624--1516626.cif. |
1516625.cif |
| 117170 | 2014-06-14 | cif/ Adding structures of 1516625 via cif-deposit CGI script. |
1516625.cif |
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