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Information card for entry 2104966
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| Coordinates | 2104966.cif |
|---|---|
| Structure factors | 2104966.hkl |
| Original IUCr paper | HTML |
| Formula | C8 H8 N2 O2 |
|---|---|
| Calculated formula | C8 H8 N2 O2 |
| SMILES | O=N(=O)N1c2c(cccc2)CC1 |
| Title of publication | Charge-density analysis of 1-nitroindoline: refinement quality using free <i>R</i> factors and restraints |
| Authors of publication | Zarychta, Bartosz; Zaleski, Jacek; Kyzioł, Janusz; Daszkiewicz, Zdzisław; Jelsch, Christian |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | 250 - 262 |
| a | 5.7913 ± 0.0003 Å |
| b | 8.2458 ± 0.0006 Å |
| c | 8.9223 ± 0.001 Å |
| α | 116.823 ± 0.008° |
| β | 104.589 ± 0.009° |
| γ | 91.602 ± 0.005° |
| Cell volume | 362.99 ± 0.06 Å3 |
| Cell temperature | 90 ± 0.1 K |
| Ambient diffraction temperature | 90 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.025 |
| Residual factor for significantly intense reflections | 0.0211 |
| Weighted residual factors for significantly intense reflections | 0.023 |
| Weighted residual factors for all reflections included in the refinement | 0.0237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| 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.