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Information card for entry 7113680
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| Coordinates | 7113680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bis(tetraethylammonium) carbonate hepta-thiourea |
|---|---|
| Formula | C24 H68 N16 O3 S7 |
| Calculated formula | C24 H68 N16 O3 S7 |
| SMILES | C(=S)(N)N.C(=S)(N)N.C(=S)(N)N.C(=O)([O-])[O-].C(C)[N+](CC)(CC)CC.S=C(N)N.C(=S)(N)N.C(=S)(N)N.C(=S)(N)N.C(C)[N+](CC)(CC)CC |
| Title of publication | Carbonate and oxalate dianions as prolific hydrogen-bond acceptors in supramolecular assembly |
| Authors of publication | Lam, Chi-Keung; Mak, Thomas C. W. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 21 |
| Pages of publication | 2660 - 2661 |
| a | 25.462 ± 0.004 Å |
| b | 12.901 ± 0.002 Å |
| c | 17.355 ± 0.003 Å |
| α | 90° |
| β | 124.009 ± 0.003° |
| γ | 90° |
| Cell volume | 4725.7 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0654 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1473 |
| Weighted residual factors for all reflections included in the refinement | 0.1636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7104863 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210433 (current) | 2018-09-05 | cif/7/ Updating bibliography in entries 7104863-7104864, 7113680-7113681. Marking entries 7113680-7113681 as duplicates of entries 7104863-7104864. |
7113680.cif |
| 180250 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/36. |
7113680.cif |
| 173443 | 2016-01-04 | cif/ (antanas@kurmis) Updating bibliographies for multiple entries. |
7113680.cif |
| 115202 | 2014-06-02 | cif/ Adding structures of 7113680, 7113681 via cif-deposit CGI script. |
7113680.cif |
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