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Information card for entry 8106820
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| Coordinates | 8106820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (tri-aqua-(1,10-phenanthroline)-dihydrogen 3,3',3''-(2,4,6-trioxo-1,3,5-triazinane-1,3,5-triyl)tripropanoato)- cobalt(II) dihydrogen 3,3',3''-(2,4,6-trioxo-1,3,5-triazinane- 1,3,5-triyl)tripropanoate. |
|---|---|
| Formula | C36 H41 Co N8 O21 |
| Calculated formula | C36 H41 Co N8 O21 |
| SMILES | [Co]1([OH2])([n]2cccc3ccc4ccc[n]1c4c23)([OH2])([OH2])OC(CCN1C(=O)N(CCC(=O)O)C(=O)N(CCC(=O)O)C1=O)=O.C(=O)(CCN1C(=O)N(CCC(=O)O)C(=O)N(CCC(=O)[O-])C1=O)O |
| Title of publication | Crystal structure of triaqua-(1,10-phenanthroline)-(dihydrogen-3,3′,3′′-(2,4,6-trioxo-1,3,5-triazinane-1,3,5-triyl)tripropanoato) cobalt(II)dihydrogen-3,3′,3′′-(2,4,6-trioxo-1,3,5-triazinane-1,3,5-triyl)tripropanoate, C72H82Co2N16O42 |
| Authors of publication | He, Guang-Jie; Ni, Tian-Jun; Yang, Zhi-Jun |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 1 |
| Pages of publication | 185 - 189 |
| a | 15.7653 ± 0.0019 Å |
| b | 16.955 ± 0.002 Å |
| c | 18.838 ± 0.002 Å |
| α | 70.355 ± 0.002° |
| β | 87.782 ± 0.002° |
| γ | 63.737 ± 0.002° |
| Cell volume | 4216.5 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.147 |
| Residual factor for significantly intense reflections | 0.0735 |
| Weighted residual factors for significantly intense reflections | 0.1405 |
| Weighted residual factors for all reflections included in the refinement | 0.1772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299347 (current) | 2025-04-22 | cif/8: Fixing Z values and formulae |
8106820.cif |
| 281252 | 2023-03-02 | cif/ Adding structures of 8106820 via cif-deposit CGI script. |
8106820.cif |
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