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Information card for entry 7242031
Preview
| Coordinates | 7242031.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | UCS1025B acetonitrile solvate |
|---|---|
| Chemical name | (2aR,7R,7aS,7bR)-7-{[(4aS,5S,6S,8aR)-1,2,3,4,4a,5,6,8a-Octahydro- 6-methylnaphthalene-5-yl]-oxomethyl}-2,2a,3,4,6,7,7a,7b-octahydro- 7,7b-dihydroxy-furo[2,3,4-gh]pyrrolizine-2,6-dione acetonitrile solvate |
| Formula | C22 H28 N2 O6 |
| Calculated formula | C22 H28 N2 O6 |
| SMILES | O1C(=O)[C@@H]2CCN3C(=O)[C@@]([C@H]1[C@]23O)(C(=O)[C@H]1[C@H](C=C[C@H]2CCCC[C@H]12)C)O.N#CC |
| Title of publication | Insight into non-covalent interactions in two triamine-based mononuclear iron(iii) Schiff base complexes with special emphasis on the formation of Br⋯π halogen bonding |
| Authors of publication | Basak, Tanmoy; Frontera, Antonio; Chattopadhyay, Shouvik |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 7 |
| Pages of publication | 1578 - 1587 |
| a | 6.7479 ± 0.0003 Å |
| b | 13.9428 ± 0.0007 Å |
| c | 22.927 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2157.08 ± 0.17 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0526 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for all reflections | 0.1448 |
| Weighted residual factors for significantly intense reflections | 0.1411 |
| Goodness-of-fit parameter for all reflections | 1.075 |
| Goodness-of-fit parameter for significantly intense reflections | 1.089 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262584 (current) | 2021-03-05 | cif/ Updating files of 7242031, 7242032 Original log message: Adding full bibliography for 7242031--7242032.cif. |
7242031.cif |
| 260855 | 2021-01-08 | cif/ Adding structures of 7242031, 7242032 via cif-deposit CGI script. |
7242031.cif |
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