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Information card for entry 1556407
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| Coordinates | 1556407.cif |
|---|---|
| Structure factors | 1556407.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Nitro-4-(1-propyn-1-yl)benzene |
|---|---|
| Formula | C9 H7 N O2 |
| Calculated formula | C9 H7 N O2 |
| Title of publication | 1-Nitro-4-(1-propyn-1-yl)benzene |
| Authors of publication | Campos Fernandez, Cristian Saul; Pineda, Leslie W.; Cabezas Pizarro, Jorge |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 11 |
| Pages of publication | x191585 |
| a | 7.3633 ± 0.0013 Å |
| b | 12.0641 ± 0.0016 Å |
| c | 8.9185 ± 0.0019 Å |
| α | 90° |
| β | 103.738 ± 0.013° |
| γ | 90° |
| Cell volume | 769.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0733 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1599 |
| Weighted residual factors for all reflections included in the refinement | 0.1785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 244834 (current) | 2019-11-30 | cif/ hkl/ Adding structures of 1556407 via cif-deposit CGI script. |
1556407.cif 1556407.hkl |
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