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Information card for entry 2240981
Preview
| Coordinates | 2240981.cif |
|---|---|
| Structure factors | 2240981.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[4'-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)-2,2':6',2''-terpyridine]cobalt(III) tris(perchlorate) methanol monosolvate monohydrate |
|---|---|
| Formula | C51 H66 Cl3 Co N8 O22 |
| Calculated formula | C51 H66 Cl3 Co N8 O22 |
| SMILES | [Co]1234([n]5ccccc5c5[n]1c(cc(N1CCOCCOCCOCCOCC1)c5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(N2CCOCCOCCOCCOCC2)c1)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.O |
| Title of publication | Crystal structure of bis[4'-(1,4,7,10-tetraoxa-13- azacyclopentadecan-13-yl)-2,2':6',2''-terpyridine]cobalt(III) tris(perchlorate) methanol monosolvate monohydrate |
| Authors of publication | Ohmagari, Hitomi; Nakaya, Manabu; Ohtani, Ryo; Nakamura, Masaaki; Hayami, Shinya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 997 - 999 |
| a | 8.808 ± 0.0008 Å |
| b | 9.5032 ± 0.0008 Å |
| c | 16.9321 ± 0.0014 Å |
| α | 84.237 ± 0.002° |
| β | 81.674 ± 0.002° |
| γ | 85.652 ± 0.003° |
| Cell volume | 1392.6 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1362 |
| Residual factor for significantly intense reflections | 0.0856 |
| Weighted residual factors for significantly intense reflections | 0.2146 |
| Weighted residual factors for all reflections included in the refinement | 0.2561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240981.cif 2240981.hkl |
| 153038 | 2015-08-07 | cif/ hkl/ Adding structures of 2240981 via cif-deposit CGI script. |
2240981.cif 2240981.hkl |
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