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Information card for entry 2010590
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| Coordinates | 2010590.cif |
|---|---|
| Structure factors | 2010590.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2,4,5-tetrakis(cyanomethyl)benzene |
|---|---|
| Formula | C14 H10 N4 |
| Calculated formula | C14 H10 N4 |
| SMILES | N#CCc1cc(CC#N)c(cc1CC#N)CC#N |
| Title of publication | Model porphyrin precursors: 1,2,4,5-tetrakis(cyanomethyl)benzene, methyl 3,4,5-triacetoxybenzoate and 2-(<i>N</i>-phthalimidomethyl)benzoic acid |
| Authors of publication | Jene, Paul G.; Ibers, James A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 2 |
| Pages of publication | 246 - 249 |
| a | 8.818 ± 0.001 Å |
| b | 8.377 ± 0.001 Å |
| c | 8.174 ± 0.001 Å |
| α | 90° |
| β | 108.51 ± 0.01° |
| γ | 90° |
| Cell volume | 572.56 ± 0.12 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.079 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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