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Information card for entry 4310714
Preview
| Coordinates | 4310714.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H30 N2 Se3 |
|---|---|
| Calculated formula | C20 H30 N2 Se3 |
| SMILES | [Se]1N([Se][Se]N1C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 |
| Title of publication | Experimental and Theoretical Investigations of Structural Trends for Selenium(IV) Imides and Oxides: X-ray Structure of Se3(NAd)2 |
| Authors of publication | Tiina Maaninen; Heikki M. Tuononen; Gabriele Schatte; Reijo Suontamo; Jussi Valkonen; Risto Laitinen; Tristram Chivers |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 2097 - 2104 |
| a | 27.259 ± 0.0002 Å |
| b | 6.585 ± 0.0004 Å |
| c | 21.634 ± 0.0009 Å |
| α | 90 ± 0.0012° |
| β | 100.152 ± 0.0011° |
| γ | 90 ± 0.002° |
| Cell volume | 3822.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1015 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
4310714.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4310714.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310714.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310714.cif |
| 2203 | 2010-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4310714 via cif-deposit CGI script. |
4310714.cif |
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Users of the data should acknowledge the original authors of the
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