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Information card for entry 4346558
Preview
Coordinates | 4346558.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H48 F N5 O3 Ti |
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Calculated formula | C35 H48 F N5 O3 Ti |
SMILES | [Ti]1234(F)O[N]3(c3c(CN(Cc5ccccc5[N]4(O1)C(C)(C)C)Cc1ccccc1N(O2)C(C)(C)C)cccc3)C(C)(C)C.N#CC |
Title of publication | Rearrangement in a tripodal nitroxide ligand to modulate the reactivity of a Ti-F bond. |
Authors of publication | Boreen, Michael A.; Bogart, Justin A.; Carroll, Patrick J.; Schelter, Eric J. |
Journal of publication | Inorganic chemistry |
Year of publication | 2015 |
Journal volume | 54 |
Journal issue | 19 |
Pages of publication | 9588 - 9593 |
a | 11.8067 ± 0.0005 Å |
b | 16.9713 ± 0.0007 Å |
c | 17.1459 ± 0.0007 Å |
α | 90° |
β | 100.324 ± 0.002° |
γ | 90° |
Cell volume | 3380 ± 0.2 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 6 |
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 | 0.044 |
Residual factor for significantly intense reflections | 0.0369 |
Weighted residual factors for significantly intense reflections | 0.0919 |
Weighted residual factors for all reflections included in the refinement | 0.0964 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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