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Information card for entry 7243000
Preview
| Coordinates | 7243000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 N3 |
|---|---|
| Calculated formula | C12 H11 N3 |
| SMILES | Nc1ccc(/N=C/c2ccncc2)cc1 |
| Title of publication | Solid-state behaviors of imines: colossal biaxial positive thermal expansion, motion capability, and phase transitions |
| Authors of publication | Juneja, Navkiran; Zahid, Ethan; Unruh, Daniel K.; Hutchins, Kristin M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 25 |
| Pages of publication | 4439 - 4443 |
| a | 5.7302 ± 0.001 Å |
| b | 7.415 ± 0.0011 Å |
| c | 23.579 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1001.9 ± 0.3 Å3 |
| Cell temperature | 230 ± 2 K |
| Ambient diffraction temperature | 229.95 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 | 0.0672 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1639 |
| Weighted residual factors for all reflections included in the refinement | 0.1743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267120 (current) | 2021-07-05 | cif/ Updating files of 7242993, 7242994, 7242995, 7242996, 7242997, 7242998, 7242999, 7243000, 7243001, 7243002, 7243003, 7243004, 7243005, 7243006, 7243007, 7243008, 7243009, 7243010, 7243011, 7243012, 7243013, 7243014, 7243015, 7243016, 7243017, 7243018, 7243019, 7243020 Original log message: Adding full bibliography for 7242993--7243020.cif. |
7243000.cif |
| 266242 | 2021-06-08 | cif/ Adding structures of 7242993, 7242994, 7242995, 7242996, 7242997, 7242998, 7242999, 7243000, 7243001, 7243002, 7243003, 7243004, 7243005, 7243006, 7243007, 7243008, 7243009, 7243010, 7243011, 7243012, 7243013, 7243014, 7243015, 7243016, 7243017, 7243018, 7243019, 7243020 via cif-deposit CGI script. |
7243000.cif |
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Users of the data should acknowledge the original authors of the
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