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Information card for entry 4305111
Preview
| Coordinates | 4305111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C71 H120 O12 Si6 Ti6 |
|---|---|
| Calculated formula | C71 H118 O12 Si6 Ti6 |
| SMILES | [c]123[c]4([c]5([c]6([c]1([Ti]172456O[Ti]24568(O[Ti]9%10%11%12%13(O[Ti]%14%15%16%17%18([c]%19([c]%14([c]%15([c]%16([c]%17%19C)C)C)C)[Si](O[Ti]%14%15%16%17%19(O%18)O[Ti]%18%20%21%22(O1)(O[Si](C)(C)[c]1%14[c]%15([c]%16([c]%17([c]%191C)C)C)C)[c]1([c]%18(C)[c]%20([c]%21([c]%221C)C)C)[Si](O7)(C)C)(C)C)O[Si](C)(C)[c]19[c]%10([c]%11([c]%12([c]%131C)C)C)C)O[Si](C)(C)[c]12[c]4([c]5([c]6([c]81C)C)C)C)O[Si]3(C)C)C)C)C)C.C(CC)CC |
| Title of publication | Organotitanoxanes with Unique Structure among Transition-Element Organometallic Oxide Derivatives |
| Authors of publication | Olga Buitrago; Marta E. G. Mosquera; Gerardo Jiménez; Tomás Cuenca |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 3940 - 3942 |
| a | 15.384 ± 0.002 Å |
| b | 14.826 ± 0.002 Å |
| c | 18.94 ± 0.003 Å |
| α | 90° |
| β | 104.14 ± 0.01° |
| γ | 90° |
| Cell volume | 4189 ± 1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0904 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1253 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179089 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/51. |
4305111.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4305111.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4305111.cif |
| 1163 | 2010-05-11 | cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition. | 4305111.cif |
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Users of the data should acknowledge the original authors of the
structural data.