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Information card for entry 7039583
Preview
| Coordinates | 7039583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H52 Cl2 N6 O |
|---|---|
| Calculated formula | C33 H52 Cl2 N6 O |
| Title of publication | Synthesis and structural characterization of anion complexes with azacalix[2]dipyrrolylmethane: effect of anion charge on the conformation of the macrocycle. |
| Authors of publication | Guchhait, Tapas; Mani, Ganesan; Schulzke, Carola |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 29 |
| Pages of publication | 11781 - 11790 |
| a | 11.4134 ± 0.0014 Å |
| b | 11.7294 ± 0.0014 Å |
| c | 14.5809 ± 0.0017 Å |
| α | 101.215 ± 0.004° |
| β | 109.626 ± 0.004° |
| γ | 96.15 ± 0.004° |
| Cell volume | 1771.8 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1341 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.2015 |
| Weighted residual factors for all reflections included in the refinement | 0.2357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.887 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7039583.cif |
| 185474 | 2016-08-07 | cif/ Updating files of 7039581, 7039582, 7039583, 7039584, 7039585, 7039586, 7039587, 7039588, 7039589 Original log message: Adding full bibliography for 7039581--7039589.cif. |
7039583.cif |
| 183700 | 2016-06-18 | cif/ Adding structures of 7039581, 7039582, 7039583, 7039584, 7039585, 7039586, 7039587, 7039588, 7039589 via cif-deposit CGI script. |
7039583.cif |
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Users of the data should acknowledge the original authors of the
structural data.