Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2107962
Preview
| Coordinates | 2107962.cif |
|---|---|
| Structure factors | 2107962.hkl |
| Original paper (by DOI) | HTML |
| Formula | C24 H34 N6 |
|---|---|
| Calculated formula | C24 H34 N6 |
| SMILES | C1(C=CC(C=C1)=C(NCCN1CCCCC1)NCCN1CCCCC1)=C(C#N)C#N |
| Title of publication | <i>Bis</i>-(1-(2-aminoethyl)piperidino), (2-(2-aminoethyl)pyridino) and (1-(2-aminoethyl)pyrrolidino)-substituted dicyanoquinodimethanes: consequences of flexible ethylene spacers with heterocyclic moieties and amine functionalities |
| Authors of publication | Raghavaiah, P.; Kuladeep, R.; Narayana Rao, D.; Jyothi Lakshmi, A.; Srujana, P.; Subbalakshmi, J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 709 - 715 |
| a | 8.7977 ± 0.0009 Å |
| b | 10.3488 ± 0.001 Å |
| c | 13.4887 ± 0.001 Å |
| α | 84.101 ± 0.007° |
| β | 87.035 ± 0.007° |
| γ | 73.903 ± 0.009° |
| Cell volume | 1173.34 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1078 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186967 (current) | 2016-10-05 | cif/ Updating files of 2107962, 2107963, 2107964 Original log message: Adding full bibliography for 2107962--2107964.cif. |
2107962.cif 2107962.hkl |
| 186605 | 2016-09-17 | cif/ hkl/ Adding structures of 2107962, 2107963, 2107964 via cif-deposit CGI script. |
2107962.cif 2107962.hkl |
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.