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Information card for entry 4101994
Preview
| Coordinates | 4101994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H32 O12 Ti2 |
|---|---|
| Calculated formula | C40 H32 O12 Ti2 |
| SMILES | c12ccccc1O[Ti]13(Oc4ccccc4O)([O]4c5ccccc5O[Ti]54([OH]c4ccccc4O5)(Oc4ccccc4O)[O]1c1ccccc1O3)[OH]2.c1ccccc1 |
| 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 | 23.498 ± 0.008 Å |
| b | 23.498 ± 0.008 Å |
| c | 17.407 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 8324 ± 4 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0828 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.349 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270822 (current) | 2021-11-23 | cif/4: Fixing Z values and formulae |
4101994.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. |
4101994.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101994.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101994.cif |
| 24813 | 2011-09-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101994 via cif-deposit CGI script. |
4101994.cif |
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Users of the data should acknowledge the original authors of the
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