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Information card for entry 7215541
Preview
| Coordinates | 7215541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (S,S)-1,2-bis-(2-benzoyloxypropanoyl)-1,2-dibenzoylhydrazine |
|---|---|
| Chemical name | (S,S)-1,2-bis- (2-benzoyloxypropanoyl)-1,2-dibenzoylhydrazine |
| Formula | C34 H28 N2 O8 |
| Calculated formula | C34 H28 N2 O8 |
| SMILES | O=C(N(N(C(=O)[C@H](OC(=O)c1ccccc1)C)C(=O)c1ccccc1)C(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C |
| Title of publication | Stereostructural behaviour of N‒N atropisomers: Two conglomerate crystallisations and a crystallisation-induced deracemisation |
| Authors of publication | Arthur, Richard J.; Coogan, Michael P.; Casadesus, Meritxell; Haigh, Robert; Headspith, D. A.; Francesconi, M. Grazia; Laye, Rebecca H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 4 |
| Pages of publication | 610 - 619 |
| a | 10.362 ± 0.002 Å |
| b | 10.943 ± 0.002 Å |
| c | 25.892 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2935.9 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0793 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7200394 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218459 (current) | 2019-09-18 | cif/7/21/55/ Marked entries 7215538-7215541 as duplicates of entries 7200391-7200394. |
7215541.cif |
| 218458 | 2019-09-18 | cif/7/21/55/ Updated bibliographic information in entries 7215538-7215541. |
7215541.cif |
| 180486 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/55. |
7215541.cif |
| 112515 | 2014-05-02 | cif/ Adding structures of 7215538, 7215539, 7215540, 7215541 via cif-deposit CGI script. |
7215541.cif |
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Users of the data should acknowledge the original authors of the
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