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Information card for entry 4338858
Preview
| Coordinates | 4338858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H112 Ca4 N8 O8 |
|---|---|
| Calculated formula | C80 H112 Ca4 N8 O8 |
| SMILES | [Ca]12([O]3CCCC3)([O]3CCCC3)([O]3CCCC3)[NH]([Ca]3([O]4CCCC4)([NH]1c1ccccc1)([NH](c1ccccc1)[Ca]14([O]5CCCC5)([NH]([Ca]([O]5CCCC5)([O]5CCCC5)([O]5CCCC5)([NH]1c1ccccc1)[NH]4c1ccccc1)c1ccccc1)[NH]3c1ccccc1)[NH]2c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis and molecular structures of phenylamides of magnesium, calcium, strontium, and barium–from molecular to polymeric structures. |
| Authors of publication | Gärtner, Martin; Görls, Helmar; Westerhausen, Matthias |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 18 |
| Pages of publication | 7678 - 7683 |
| a | 12.3052 ± 0.0004 Å |
| b | 21.7989 ± 0.0005 Å |
| c | 14.8634 ± 0.0006 Å |
| α | 90° |
| β | 92.15 ± 0.002° |
| γ | 90° |
| Cell volume | 3984.1 ± 0.2 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0943 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.127 |
| Weighted residual factors for all reflections included in the refinement | 0.1481 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4338858.cif |
| 179491 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/88. |
4338858.cif |
| 116969 | 2014-06-14 | cif/ Adding structures of 4338858, 4338859, 4338860 via cif-deposit CGI script. |
4338858.cif |
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Users of the data should acknowledge the original authors of the
structural data.