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Information card for entry 7029237
Preview
| Coordinates | 7029237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C106 H168 N12 O12 S8 Sc2 |
|---|---|
| Calculated formula | C106 H168 N12 O12 S8 Sc2 |
| SMILES | CC(C)N1C=CN2C1=[Sc]1(OC(C[n+]3ccn(C(C)C)c3C(=S)[S-])(C)C)(OC(Cn3c(C(=S)[S-])[n+](C(C)C)cc3)(C)C)[O](C(C2)(C)C)[Sc]2(=C3N(C(C)C)C=CN3CC(C)([O]12)C)(OC(C[n+]1ccn(C(C)C)c1C(=S)[S-])(C)C)OC(C[n+]1ccn(C(C)C)c1C(=S)[S-])(C)C.O1CCCC1.O1CCCC1.C1CCCO1.c1ccccc1.c1ccccc1.O1CCCC1.O1CCCC1.O1CCCC1.c1ccccc1 |
| Title of publication | Activation of carbon dioxide and carbon disulfide by a scandium N-heterocyclic carbene complex. |
| Authors of publication | Arnold, Polly L.; Marr, Isobel A.; Zlatogorsky, Sergey; Bellabarba, Ronan; Tooze, Robert P. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 1 |
| Pages of publication | 34 - 37 |
| a | 15.0794 ± 0.0014 Å |
| b | 15.1041 ± 0.0011 Å |
| c | 15.2673 ± 0.0013 Å |
| α | 72.737 ± 0.007° |
| β | 60.94 ± 0.009° |
| γ | 84.799 ± 0.007° |
| Cell volume | 2896.7 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.2224 |
| Weighted residual factors for all reflections included in the refinement | 0.2433 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179998 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/92. |
7029237.cif |
| 105551 | 2014-03-12 | cif/ Adding structures of 7029235, 7029236, 7029237, 7029238 via cif-deposit CGI script. |
7029237.cif |
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Users of the data should acknowledge the original authors of the
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