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Information card for entry 4025086
Preview
| Coordinates | 4025086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H62 S5 |
|---|---|
| Calculated formula | C48 H62 S5 |
| Title of publication | Intramolecular Cyclization of Thiophene-Based [7]Helicenes to Quasi-[8]Circulenes |
| Authors of publication | Andrzej Rajca; Makoto Miyasaka; Shuzhang Xiao; Przemysław J. Boratyński; Maren Pink; Suchada Rajca |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 9105 - 9111 |
| a | 5.03 ± 0.003 Å |
| b | 18.056 ± 0.01 Å |
| c | 23.87 ± 0.015 Å |
| α | 105.74 ± 0.02° |
| β | 95.84 ± 0.02° |
| γ | 92.598 ± 0.017° |
| Cell volume | 2070 ± 2 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2941 |
| Residual factor for significantly intense reflections | 0.1451 |
| Weighted residual factors for significantly intense reflections | 0.341 |
| Weighted residual factors for all reflections included in the refinement | 0.3898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.358 |
| Diffraction radiation wavelength | 0.43321 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178429 (current) | 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 4/02/50. |
4025086.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4025086.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025086.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. |
4025086.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. |
4025086.cif |
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Users of the data should acknowledge the original authors of the
structural data.