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Information card for entry 7039585
Preview
| Coordinates | 7039585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H48 Cl2 N6 O8 |
|---|---|
| Calculated formula | C32 H48 Cl2 N6 O8 |
| 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 | 10.826 ± 0.005 Å |
| b | 10.886 ± 0.005 Å |
| c | 15.397 ± 0.007 Å |
| α | 86.377 ± 0.013° |
| β | 81.065 ± 0.014° |
| γ | 81.984 ± 0.012° |
| Cell volume | 1773.4 ± 1.4 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 | 0.0823 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7039585.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. |
7039585.cif |
| 183700 | 2016-06-18 | cif/ Adding structures of 7039581, 7039582, 7039583, 7039584, 7039585, 7039586, 7039587, 7039588, 7039589 via cif-deposit CGI script. |
7039585.cif |
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Users of the data should acknowledge the original authors of the
structural data.