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Information card for entry 4508221
Preview
| Coordinates | 4508221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H30 O6 P2 |
|---|---|
| Calculated formula | C20 H30 O6 P2 |
| SMILES | c12c(cccc1c(ccc2)CP(=O)(OCC)OCC)CP(=O)(OCC)OCC |
| Title of publication | Chains, Layers, Channels, and More: Supramolecular Chemistry of Potent Diphosphonic Tectons with Tuned Flexibility. The Generation of Pseudopolymorphs, Polymorphs, and Adducts |
| Authors of publication | Białek, Michał J.; Zaręba, Jan K.; Janczak, Jan; Zoń, Jerzy |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 4039 |
| a | 9.273 ± 0.002 Å |
| b | 14.141 ± 0.003 Å |
| c | 8.801 ± 0.002 Å |
| α | 90° |
| β | 102.68 ± 0.01° |
| γ | 90° |
| Cell volume | 1125.9 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.3023 |
| Residual factor for significantly intense reflections | 0.0755 |
| Weighted residual factors for significantly intense reflections | 0.1116 |
| Weighted residual factors for all reflections included in the refinement | 0.1681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508221.cif |
| 179618 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/82. |
4508221.cif |
| 88943 | 2013-10-09 | cif/ Adding structures of 4508210, 4508211, 4508212, 4508213, 4508214, 4508215, 4508216, 4508217, 4508218, 4508219, 4508220, 4508221 via cif-deposit CGI script. |
4508221.cif |
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Users of the data should acknowledge the original authors of the
structural data.