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Information card for entry 4109133
Preview
| Coordinates | 4109133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C70 H118 Ce2 O2 |
|---|---|
| Calculated formula | C70 H118 Ce2 O2 |
| SMILES | [Ce]12345678(O/C=C\O[Ce]9%10%11%12%13%14%15%16([c]%17([cH]%12[c]%11([c]%10([cH]9%17)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]9([cH]%13[c]%14([c]%15([cH]%169)C(C)(C)C)C(C)(C)C)C(C)(C)C)([c]9([cH]1[c]2([c]3([cH]49)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]5[c]6([c]7([cH]81)C(C)(C)C)C(C)(C)C)C(C)(C)C |
| Title of publication | Reactions of Monomeric [1,2,4-(Me3C)3C5H2]2CeH and CO with or without H2: An Experimental and Computational Study |
| Authors of publication | Evan L. Werkema; Laurent Maron; Odile Eisenstein; Richard A. Andersen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 2529 - 2541 |
| a | 12.1738 ± 0.0013 Å |
| b | 15.991 ± 0.002 Å |
| c | 19.349 ± 0.003 Å |
| α | 84.22 ± 0.003° |
| β | 79.055 ± 0.003° |
| γ | 68.46 ± 0.02° |
| Cell volume | 3437.9 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0964 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1483 |
| Weighted residual factors for all reflections included in the refinement | 0.1606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.775 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178837 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91. |
4109133.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109133.cif |
| 57887 | 2012-05-23 | cif/ Adding structures of 4109133 via cif-deposit CGI script. |
4109133.cif |
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Users of the data should acknowledge the original authors of the
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