Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7242938
Preview
| Coordinates | 7242938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Cyano-(1,1-dimethyl-5,6-diphenyl-1,2-dihydrobenzo[cd]indol-1-ium-2-yl)-methoxycarbonyl-methanide |
|---|---|
| Formula | C29 H24 N2 O2 |
| Calculated formula | C29 H24 N2 O2 |
| SMILES | O(/C([O-])=C(\C#N)C1[N+](c2c3c(c(c4ccccc4)ccc13)c(c1ccccc1)cc2)(C)C)C |
| Title of publication | Interaction, bond formation or reaction between a dimethylamino group and an adjacent alkene or aldehyde group in aromatic systems controlled by remote molecular constraints |
| Authors of publication | Bristow, Jonathan C.; Cliff, Stacey V. A.; Yang, Songjie; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 25 |
| Pages of publication | 4500 - 4512 |
| a | 10.6932 ± 0.0003 Å |
| b | 8.4601 ± 0.0003 Å |
| c | 25.0272 ± 0.0008 Å |
| α | 90° |
| β | 101.328 ± 0.003° |
| γ | 90° |
| Cell volume | 2219.99 ± 0.13 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267127 (current) | 2021-07-05 | cif/ Updating files of 7242927, 7242928, 7242929, 7242930, 7242931, 7242932, 7242933, 7242934, 7242935, 7242936, 7242937, 7242938, 7242939, 7242940, 7242941, 7242942, 7242943, 7242944 Original log message: Adding full bibliography for 7242927--7242944.cif. |
7242938.cif |
| 265568 | 2021-05-28 | cif/ Adding structures of 7242927, 7242928, 7242929, 7242930, 7242931, 7242932, 7242933, 7242934, 7242935, 7242936, 7242937, 7242938, 7242939, 7242940, 7242941, 7242942, 7242943, 7242944 via cif-deposit CGI script. |
7242938.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.