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Information card for entry 4313579
Preview
| Coordinates | 4313579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H12 Li N O3 S |
|---|---|
| Calculated formula | C7 H12 Li N O3 S |
| Title of publication | Rational Design of Molecular Sheets Composed of Interconnecting Eight- and Twenty-Four-Membered Rings: Use of Lithiated Aggregates To Control Network Assembly |
| Authors of publication | Kenneth W. Henderson; Alan R. Kennedy; Lynn Macdonald; Dugald J. MacDougall |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 2839 - 2841 |
| a | 9.172 ± 0.003 Å |
| b | 9.787 ± 0.003 Å |
| c | 10.899 ± 0.004 Å |
| α | 90° |
| β | 93.833 ± 0.015° |
| γ | 90° |
| Cell volume | 976.2 ± 0.6 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1118 |
| Residual factor for significantly intense reflections | 0.0739 |
| Weighted residual factors for significantly intense reflections | 0.1447 |
| Weighted residual factors for all reflections included in the refinement | 0.1644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4313579.cif |
| 179196 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/35. |
4313579.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313579.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313579.cif |
| 6648 | 2011-01-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4313579 via cif-deposit CGI script. |
4313579.cif |
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Users of the data should acknowledge the original authors of the
structural data.