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Information card for entry 4309127
Preview
Coordinates | 4309127.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H64 B3 O2 Ti |
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Calculated formula | C32 H64 B3 O2 Ti |
SMILES | [Ti]123([H][B]4([H]1)C1CCCC4CCC1)([H][B]1(C4CCCC1CCC4)[H]2)([O]1CCCC1)([H][B]1([H]3)C2CCCC1CCC2)[O]1CCCC1 |
Title of publication | Preparation and Crystal Structures of a Series of Titanium(III) 9-BBN Hydroborate Complexes Containing Ti...H Agostic Interactions |
Authors of publication | Errun Ding; Bin Du; Fu-Chen Liu; Shengming Liu; Edward A. Meyers; Sheldon G. Shore |
Journal of publication | Inorganic Chemistry |
Year of publication | 2005 |
Journal volume | 44 |
Pages of publication | 4871 - 4878 |
a | 17.4241 ± 0.0002 Å |
b | 10.246 ± 0.0001 Å |
c | 18.5408 ± 0.0002 Å |
α | 90° |
β | 94.02° |
γ | 90° |
Cell volume | 3301.9 ± 0.06 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0466 |
Residual factor for significantly intense reflections | 0.0365 |
Weighted residual factors for significantly intense reflections | 0.0913 |
Weighted residual factors for all reflections included in the refinement | 0.0968 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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