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Information card for entry 4029447
Preview
| Coordinates | 4029447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 O4 |
|---|---|
| Calculated formula | C26 H22 O4 |
| SMILES | O(c1cc2c(c(OC)c1)ccc1c3ccc4c(OC)cc(OC)cc4c3ccc21)C |
| Title of publication | Synthesis of methoxy-substituted picenes: substitution position effect on their electronic and single-crystal structures. |
| Authors of publication | Mori, Hiroki; Chen, Xi-Chao; Chang, Ning-Hui; Hamao, Shino; Kubozono, Yoshihiro; Nakajima, Kiyohiko; Nishihara, Yasushi |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 11 |
| Pages of publication | 4973 - 4983 |
| a | 7.043 ± 0.002 Å |
| b | 19.934 ± 0.008 Å |
| c | 13.754 ± 0.005 Å |
| α | 90° |
| β | 90.379 ± 0.016° |
| γ | 90° |
| Cell volume | 1931 ± 1.2 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.0613 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029447.cif |
| 178473 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94. |
4029447.cif |
| 119211 | 2014-07-05 | cif/ Updating files of 4029445, 4029446, 4029447 Original log message: Adding full bibliography for 4029445--4029447.cif. |
4029447.cif |
| 113763 | 2014-05-14 | cif/ Adding structures of 4029447 via cif-deposit CGI script. |
4029447.cif |
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Users of the data should acknowledge the original authors of the
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