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Information card for entry 2011275
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| Coordinates | 2011275.cif |
|---|---|
| Structure factors | 2011275.hkl |
| Original IUCr paper | HTML |
| Formula | C19 H25 Ba N3 O5 S2 |
|---|---|
| Calculated formula | C19 H25 Ba N3 O5 S2 |
| SMILES | [Ba]123456(N=C=S)(N=C=S)[N]7(CC[O]1CC[O]2CC[O]3CC[O]4CC7)c1c(ccccc1)=[O]5[Ba]12345(N=C=S)(N=C=S)[N]7(CC[O]1CC[O]2CC[O]3CC[O]4CC7)c1c(ccccc1)=[O]56 |
| Title of publication | Bis[μ-2-(1,4,7,10-tetraoxa-13-azacyclopentadeca-13-yl)cyclohepta-2,4,6-trien-1-one]bis[bis(thiocyanato)barium(II)] |
| Authors of publication | Yamamoto, Emi; Kubo, Kanji; Kato, Nobuo; Mori, Akira |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 8 |
| Pages of publication | e329 - e330 |
| a | 11.668 ± 0.005 Å |
| b | 12.445 ± 0.005 Å |
| c | 8.918 ± 0.005 Å |
| α | 96.697 ± 0.005° |
| β | 106.143 ± 0.005° |
| γ | 106.72 ± 0.005° |
| Cell volume | 1163.8 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for all reflections included in the refinement | 0.07 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.