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Information card for entry 4101993
Preview
| Coordinates | 4101993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H52 O10 Ti2 |
|---|---|
| Calculated formula | C30 H52 O10 Ti2 |
| SMILES | c12ccccc1[O]1[Ti]3(O2)([O]2c4ccccc4O[Ti]132(OC(C)C)OC(C)C)(OC(C)C)OC(C)C.C(C)(C)O.C(C)(C)O |
| Title of publication | The Crystalline Nanocluster Phase as a Medium for Structural and Spectroscopic Studies of Light Absorption of Photosensitizer Dyes on Semiconductor Surfaces |
| Authors of publication | Jason B. Benedict; Philip Coppens |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 2938 - 2944 |
| a | 14.142 ± 0.0007 Å |
| b | 13.4738 ± 0.0006 Å |
| c | 19.9129 ± 0.0009 Å |
| α | 90° |
| β | 115.044 ± 0.001° |
| γ | 90° |
| Cell volume | 3437.6 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0462 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211196 (current) | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
4101993.cif |
| 178765 | 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 4/10/19. |
4101993.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101993.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101993.cif |
| 24812 | 2011-09-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101993 via cif-deposit CGI script. |
4101993.cif |
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Users of the data should acknowledge the original authors of the
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