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Information card for entry 4510389
Preview
| Coordinates | 4510389.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | brucinium N-(4-nitrobenzoyl)-D-alaninate methanol disolvate |
|---|---|
| Formula | C35 H44 N4 O11 |
| Calculated formula | C35 H44 N4 O11 |
| 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.[O-]C(=O)[C@H](NC(=O)c1ccc(N(=O)=O)cc1)C.OC.OC |
| Title of publication | Seventeen-Membered Water Cluster Resulting from Recognition of Solvated Anions on Brucinium Corrugated Layers |
| Authors of publication | Białońska, Agata; Ciunik, Zbigniew |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2621 |
| a | 7.668 ± 0.002 Å |
| b | 12.341 ± 0.003 Å |
| c | 35.548 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3363.9 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1049 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510389.cif |
| 179650 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03. |
4510389.cif |
| 115653 | 2014-06-05 | cif/ Updating files of 4510389, 4510390 Original log message: Adding full bibliography for 4510389--4510390.cif. |
4510389.cif |
| 109402 | 2014-04-12 | cif/ Adding structures of 4510389, 4510390 via cif-deposit CGI script. |
4510389.cif |
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