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Information card for entry 4003919
Preview
| Coordinates | 4003919.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H47 Cl N4 O |
|---|---|
| Calculated formula | C43 H47 Cl N4 O |
| Title of publication | Critical Role of Non-classical Intermolecular Hydrogen Bonding in Affecting the π–π Stacking and Nonlinear Optical Properties of Tricyanofuran-Based Push–Pull Heptamethines |
| Authors of publication | Zhang, Di; Chen, Weilong; Zou, Jie; Luo, Jingdong |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2021 |
| Journal volume | 33 |
| Journal issue | 10 |
| Pages of publication | 3702 - 3711 |
| a | 9.0868 ± 0.0002 Å |
| b | 20.4276 ± 0.0005 Å |
| c | 20.6493 ± 0.0005 Å |
| α | 90° |
| β | 99.422 ± 0.001° |
| γ | 90° |
| Cell volume | 3781.25 ± 0.15 Å3 |
| Cell temperature | 240 ± 2 K |
| Ambient diffraction temperature | 240 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0871 |
| Residual factor for significantly intense reflections | 0.0798 |
| Weighted residual factors for significantly intense reflections | 0.2483 |
| Weighted residual factors for all reflections included in the refinement | 0.2584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003919.cif |
| 265753 | 2021-06-04 | cif/ Updating files of 4003918, 4003919 Original log message: Adding full bibliography for 4003918--4003919.cif. |
4003919.cif |
| 264996 | 2021-05-07 | cif/ Adding structures of 4003919 via cif-deposit CGI script. |
4003919.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.