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Information card for entry 7112099
Preview
| Coordinates | 7112099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H8 N2 |
|---|---|
| Calculated formula | C14 H8 N2 |
| SMILES | c12c(cccc1)c1c(c3c(cccc3)n1)n2 |
| Title of publication | Benzo[f]benzo[5,6]indolo[3,2-b]indole: a stable unsubstituted 4npi-electron acene with an antiaromatic 1,4-diazapentalene core |
| Authors of publication | Li Qiu; Xuhui Zhuang; Na Zhao; Xiao Wang; Zengjian An; Zhenggang Lan; Xiaobo Wan |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 3324 |
| a | 7.149 ± 0.002 Å |
| b | 4.8716 ± 0.0016 Å |
| c | 14.555 ± 0.005 Å |
| α | 90° |
| β | 98.578 ± 0.006° |
| γ | 90° |
| Cell volume | 501.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0856 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1603 |
| Weighted residual factors for all reflections included in the refinement | 0.1786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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