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Information card for entry 4024793
Preview
| Coordinates | 4024793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54.75 H52.5 Cl1.5 N2 O4 S |
|---|---|
| Calculated formula | C54.75 H52.5 Cl1.5 N2 O4 S |
| Title of publication | Heterocyclic Annelated Di(perylene bisimide): Constructing Bowl-Shaped Perylene Bisimides by the Combination of Steric Congestion and Ring Strain |
| Authors of publication | Hualei Qian; Wan Yue; Yonggang Zhen; Simone Di Motta; Eugenio Di Donato; Fabrizia Negri; Jianqiang Qu; Wei Xu; Daoben Zhu; Zhaohui Wang |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 6275 - 6282 |
| a | 8.3321 ± 0.0014 Å |
| b | 15.291 ± 0.003 Å |
| c | 20.134 ± 0.004 Å |
| α | 73.673 ± 0.004° |
| β | 86.124 ± 0.006° |
| γ | 85.033 ± 0.006° |
| Cell volume | 2450.1 ± 0.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.0962 |
| Weighted residual factors for significantly intense reflections | 0.2987 |
| Weighted residual factors for all reflections included in the refinement | 0.3143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.285 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4024793.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024793.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024793.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024793.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024793.cif |
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Users of the data should acknowledge the original authors of the
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