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Information card for entry 2107963
Preview
| Coordinates | 2107963.cif |
|---|---|
| Structure factors | 2107963.hkl |
| Original paper (by DOI) | HTML |
| Formula | C24 H22 N6 |
|---|---|
| Calculated formula | C24 H22 N6 |
| SMILES | C1(C=CC(C=C1)=C(NCCc1ccccn1)NCCc1ccccn1)=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 | 8.2134 ± 0.0011 Å |
| b | 12.2105 ± 0.0011 Å |
| c | 21.052 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2111.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1534 |
| Residual factor for significantly intense reflections | 0.071 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| 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. |
2107963.cif 2107963.hkl |
| 186605 | 2016-09-17 | cif/ hkl/ Adding structures of 2107962, 2107963, 2107964 via cif-deposit CGI script. |
2107963.cif 2107963.hkl |
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Users of the data should acknowledge the original authors of the
structural data.