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Information card for entry 4507180
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| Coordinates | 4507180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | dibrucinium N-(3,5-dinitrobenzoyl)-DL-alaninate methanol 3-solvate |
|---|---|
| Formula | C69 H82 N10 O25 |
| Calculated formula | C69 H82 N10 O25 |
| 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(NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C.OC.OC |
| Title of publication | Why Is the Resolution of Certain Racemic Modifications Inefficient? Formation of Diastereomeric Double Salts of Brucinium |
| Authors of publication | Białońska, Agata; Ciunik, Zbigniew |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 111 |
| a | 8.714 ± 0.002 Å |
| b | 31.611 ± 0.005 Å |
| c | 12.487 ± 0.003 Å |
| α | 90° |
| β | 92.04 ± 0.03° |
| γ | 90° |
| Cell volume | 3437.5 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179607 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71. |
4507180.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507180.cif |
| 73843 | 2013-02-21 | cif/ Adding structures of 4507180, 4507181, 4507182, 4507183, 4507184, 4507185, 4507186 via cif-deposit CGI script. |
4507180.cif |
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Users of the data should acknowledge the original authors of the
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