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Information card for entry 7209947
Preview
| Coordinates | 7209947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | brucinium N-(3-nitrobenzoyl)-L-valinate brucine pentahydrate |
|---|---|
| Formula | C58 H76 N6 O18 |
| Calculated formula | C58 H76 N6 O18 |
| SMILES | O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)CN(CC4)[C@H]5C2.O=C([O-])[C@@H](NC(=O)c1cc(N(=O)=O)ccc1)C(C)C.O.O.O.O.O |
| Title of publication | Solid solutions of quasi-isomorphous diastereomeric salts – kinetics versus thermodynamics |
| Authors of publication | Białońska, Agata; Ciunik, Zbigniew |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 28 |
| Pages of publication | 5681 |
| a | 7.904 ± 0.002 Å |
| b | 12.189 ± 0.003 Å |
| c | 15.721 ± 0.003 Å |
| α | 106.65 ± 0.02° |
| β | 103.48 ± 0.02° |
| γ | 98.91 ± 0.03° |
| Cell volume | 1370.6 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1019 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.0744 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209947.cif |
| 180430 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/99. |
7209947.cif |
| 86884 | 2013-07-12 | cif/ Adding structures of 7209944, 7209945, 7209946, 7209947, 7209948, 7209949, 7209950, 7209951, 7209952, 7209953, 7209954, 7209955, 7209956, 7209957, 7209958, 7209959, 7209960 via cif-deposit CGI script. |
7209947.cif |
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Users of the data should acknowledge the original authors of the
structural data.