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Information card for entry 4513727
Preview
| Coordinates | 4513727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H90 Cr2 Li4 O16 |
|---|---|
| Calculated formula | C72 H90 Cr2 Li4 O16 |
| SMILES | c1(ccccc1)[O]1[Cr]2([OH]([Li]13[O]1CCCC1)[Cr]([OH]2[Li]12[O]4CCCC4)([O]3c3ccccc3)([O]1c1ccccc1)([O]([Li]1([O]3CCCC3)[O]3CCCC3)c3ccccc3)[O]3c4ccccc4)([O]2c2ccccc2)([O]1c1ccccc1)[O]([Li]3([O]1CCCC1)[O]1CCCC1)c1ccccc1 |
| Title of publication | Mixed Metal Multinuclear Cr(III) Cage Compounds and Coordination Polymers Based on Unsubstituted Phenolate: Design, Synthesis, Mechanism, and Properties |
| Authors of publication | Crochet, Aurélien; Brog, Jean-Pierre; Fromm, Katharina M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2016 |
| Journal volume | 16 |
| Journal issue | 1 |
| Pages of publication | 189 |
| a | 15.3093 ± 0.0005 Å |
| b | 13.7569 ± 0.0003 Å |
| c | 17.2503 ± 0.0006 Å |
| α | 90° |
| β | 106.529 ± 0.003° |
| γ | 90° |
| Cell volume | 3482.93 ± 0.19 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0887 |
| Residual factor for significantly intense reflections | 0.0788 |
| Weighted residual factors for significantly intense reflections | 0.2096 |
| Weighted residual factors for all reflections included in the refinement | 0.2175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| 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. |
4513727.cif |
| 175770 | 2016-02-04 | cif/ Updating files of 4513725, 4513726, 4513727, 4513728, 4513729, 4513730, 4513731 Original log message: Adding full bibliography for 4513725--4513731.cif. |
4513727.cif |
| 171514 | 2015-12-15 | cif/ Adding structures of 4513727 via cif-deposit CGI script. |
4513727.cif |
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Users of the data should acknowledge the original authors of the
structural data.