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Information card for entry 7202683
Preview
| Coordinates | 7202683.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | brucinium bromide dihydrate |
|---|---|
| Formula | C23 H31 Br N2 O6 |
| Calculated formula | C23 H31 Br N2 O6 |
| 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.[Br-].O.O |
| Title of publication | Intermolecular hinge?a new function of the C?H?? hydrogen bond |
| Authors of publication | Agata Białońska; Zbigniew Ciunik |
| Journal of publication | CrystEngComm |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 570 |
| a | 7.475 ± 0.002 Å |
| b | 11.848 ± 0.003 Å |
| c | 12.856 ± 0.003 Å |
| α | 90° |
| β | 103.12 ± 0.03° |
| γ | 90° |
| Cell volume | 1108.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.078 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.847 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7202683.cif |
| 180357 | 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 7/20/26. |
7202683.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202683.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202683.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202683.cif |
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