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Information card for entry 4024624
Preview
| Coordinates | 4024624.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H17 N O2 S |
|---|---|
| Calculated formula | C26 H17 N O2 S |
| SMILES | C12(c3ccccc3C(c3ccccc13)c1c2cccc1)Sc1ccc(cc1)N(=O)=O |
| Title of publication | Evidence for Effective p(Z)-π(Ar) Conjugations (Z = S, Se, and Te, as Well as Z = O) in 9-(Arylchalcogenyl)triptycenes: Experimental and Theoretical Investigations |
| Authors of publication | Satoko Hayashi; Takashi Nakamoto; Mao Minoura; Waro Nakanishi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 4763 - 4771 |
| a | 8.0498 ± 0.0004 Å |
| b | 14.0184 ± 0.0007 Å |
| c | 34.4239 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3884.6 ± 0.3 Å3 |
| Cell temperature | 233 K |
| Ambient diffraction temperature | 233 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1379 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178425 (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 4/02/46. |
4024624.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024624.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024624.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. |
4024624.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. |
4024624.cif |
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Users of the data should acknowledge the original authors of the
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