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Information card for entry 4314643
Preview
| Coordinates | 4314643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H88 N4 O Th |
|---|---|
| Calculated formula | C76 H88 N4 O Th |
| SMILES | [Th]123456(N(c7c(cccc7C(C)C)C(C)C)[C]74=[C]5(N1c1c(cccc1C(C)C)C(C)C)c1cccc5cccc7c15)(N(c1c(cccc1C(C)C)C(C)C)[C]16=[C]3(N2c2c(cccc2C(C)C)C(C)C)c2cccc3cccc1c23)[O]1CCCC1 |
| Title of publication | Actinide Redox-Active Ligand Complexes: Reversible Intramolecular Electron-Transfer in U(dpp-BIAN)2/U(dpp-BIAN)2(THF) |
| Authors of publication | Eric J. Schelter; Ruilian Wu; Brian L. Scott; Joe D. Thompson; Thibault Cantat; Kevin D. John; Enrique R. Batista; David E. Morris; Jaqueline L. Kiplinger |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 924 - 933 |
| a | 17.1974 ± 0.0019 Å |
| b | 18.163 ± 0.002 Å |
| c | 24.98 ± 0.003 Å |
| α | 108.072 ± 0.002° |
| β | 101.114 ± 0.002° |
| γ | 101.312 ± 0.002° |
| Cell volume | 6999.3 ± 1.4 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0946 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4314643.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4314643.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4314643.cif |
| 7786 | 2011-02-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4314643 via cif-deposit CGI script. |
4314643.cif |
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