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Information card for entry 7240022
Preview
| Coordinates | 7240022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H8 N4 |
|---|---|
| Calculated formula | C9 H8 N4 |
| SMILES | c1cncc(c1)c1ccnc(n1)N |
| Title of publication | From an organic ligand to a metal–organic coordination polymer, and to a metal–organic coordination polymer–cocrystal composite: a continuous promotion of the proton conductivity of crystalline materials |
| Authors of publication | Liang, Xiaoqiang; Cao, Tingting; Wang, Li; Zheng, Changzheng; Zhao, Yamei; Zhang, Feng; Wen, Chen; Feng, Lei; Wan, Chengan |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 8 |
| Pages of publication | 1414 - 1424 |
| a | 6.467 ± 0.007 Å |
| b | 7.524 ± 0.008 Å |
| c | 16.983 ± 0.018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 826.4 ± 1.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240022.cif |
| 257442 | 2020-10-06 | cif/ Updating files of 7240022, 7240023, 7240024 Original log message: Adding full bibliography for 7240022--7240024.cif. |
7240022.cif |
| 248755 | 2020-03-04 | cif/ Adding structures of 7240022, 7240023, 7240024 via cif-deposit CGI script. |
7240022.cif |
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Users of the data should acknowledge the original authors of the
structural data.