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Information card for entry 2008093
Preview
| Coordinates | 2008093.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-(2-nitrophenyl)-4-phenylbutadiyne |
|---|---|
| Formula | C16 H9 N O2 |
| Calculated formula | C16 H9 N O2 |
| SMILES | O=N(=O)c1c(C#CC#Cc2ccccc2)cccc1 |
| Title of publication | Interaction between an oxygen and an alkynyl-carbon atom in 1-(2-nitrophenyl)-4-phenylbutadiyne |
| Authors of publication | Hanne Skov Bengaard; Sine Larsen; Henning Osholm Sørensen; Kathryn J. Robinson; John D. Wallis |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 1 |
| Pages of publication | 106 - 108 |
| a | 7.532 ± 0.005 Å |
| b | 13.278 ± 0.002 Å |
| c | 23.7103 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2371.3 ± 1.6 Å3 |
| Cell temperature | 122 ± 0.5 K |
| Ambient diffraction temperature | 122 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for all reflections | 0.0888 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Goodness-of-fit parameter for all reflections | 3.456 |
| Goodness-of-fit parameter for significantly intense reflections | 3.572 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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