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Information card for entry 2006008
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Coordinates | 2006008.cif |
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Original IUCr paper | HTML |
Chemical name | meso-1.11-dimethylcyclotrideca-2.9-diyne-1.11-diol |
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Formula | C15 H22 O2 |
Calculated formula | C15 H22 O2 |
SMILES | C[C@]1(O)C#CCCCCCC#C[C@@](CC1)(C)O |
Title of publication | <i>meso</i>-1,11-Dimethylcyclotrideca-2,9-diyne-1,11-diol |
Authors of publication | Boss, C.; Stoeckli-Evans, H.; Keese, R. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1997 |
Journal volume | 53 |
Journal issue | 3 |
Pages of publication | 322 - 325 |
a | 17.812 ± 0.002 Å |
b | 8.2826 ± 0.0011 Å |
c | 19.064 ± 0.004 Å |
α | 90° |
β | 99.878 ± 0.014° |
γ | 90° |
Cell volume | 2770.8 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.1315 |
Residual factor for significantly intense reflections | 0.0739 |
Weighted residual factors for all reflections | 0.1908 |
Weighted residual factors for significantly intense reflections | 0.1482 |
Goodness-of-fit parameter for all reflections | 1.109 |
Goodness-of-fit parameter for significantly intense reflections | 1.182 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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