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Information card for entry 4103180
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4103180.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66 H142 O43 Ti14 |
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Calculated formula | C66 H142 O43 Ti14 |
SMILES | C(C)(C)(C)O[Ti]123456[O]7[Ti]89%10%11%12[O]%13[Ti]%14%15%16%17%18%19([O]%20[Ti]%21%22%2357([O]2[Ti]2576%22([O]3[Ti]36%22%247([O]7[Ti]%25%26%27%28%22([O]%22[Ti]%29%30%27(O1)([O]8[Ti]18%11%28%22%30([O]%11[Ti]%22%27%28%30%10%13%17([O]%15[Ti]%10%19%28([O]%16[Ti]%13%18%20%23([O]%212)(O[Ti]2%15%247%13([O]56)([O]9[Ti]%128%11%30%15([O]%27%10)([O]%251)(OC(C)(C)C)[OH]2)OC(C)(C)C)OC(C)(C)C)([O]=C(C)O%14)(OC(C)=[O]%22)OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)[O]=C(C)O%29)([O]3%26)OC(C)(C)C)OC(C)(C)C)OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)[O]=C(C)O4)OC(C)(C)C.CC(=O)OC(C)(C)C |
Title of publication | Large Polyoxotitanate Clusters: Well-Defined Models for Pure-Phase TiO2Structures and Surfaces |
Authors of publication | Jason B. Benedict; Renata Freindorf; Elzbieta Trzop; Jeffrey Cogswell; Philip Coppens |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2010 |
Journal volume | 132 |
Pages of publication | 13669 - 13671 |
a | 15.6115 ± 0.0007 Å |
b | 15.652 ± 0.0006 Å |
c | 23.8733 ± 0.0011 Å |
α | 86.806 ± 0.001° |
β | 78.394 ± 0.001° |
γ | 69.151 ± 0.001° |
Cell volume | 5339.2 ± 0.4 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 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 | 0.1389 |
Residual factor for significantly intense reflections | 0.0717 |
Weighted residual factors for significantly intense reflections | 0.183 |
Weighted residual factors for all reflections included in the refinement | 0.2326 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4103180.html
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