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Information card for entry 1546857
Preview
Coordinates | 1546857.cif |
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Original paper (by DOI) | HTML |
Formula | C52 H110 O25 Ti6 |
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Calculated formula | C52 H110 O25 Ti6 |
Title of publication | A 4-dimethylaminobenzoate-functionalized Ti <sub>6</sub> -oxo cluster with a narrow band gap and enhanced photoelectrochemical activity: a combined experimental and computational study |
Authors of publication | Lv, Hai-Ting; Cui, Ying; Zhang, Yu-Min; Li, Hua-Min; Zou, Guo-Dong; Duan, Rui-Huan; Cao, Jun-Tao; Jing, Qiang-Shan; Fan, Yang |
Journal of publication | Dalton Transactions |
Year of publication | 2017 |
Journal volume | 46 |
Journal issue | 36 |
Pages of publication | 12313 - 12319 |
a | 23.3256 ± 0.0012 Å |
b | 19.2083 ± 0.001 Å |
c | 18.3696 ± 0.001 Å |
α | 90° |
β | 110.276 ± 0.006° |
γ | 90° |
Cell volume | 7720.4 ± 0.8 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0959 |
Residual factor for significantly intense reflections | 0.061 |
Weighted residual factors for significantly intense reflections | 0.1466 |
Weighted residual factors for all reflections included in the refinement | 0.1729 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1546857.html
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