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Information card for entry 4112014
Preview
Coordinates | 4112014.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H58 B F4 Ti |
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Calculated formula | C56 H58 B F4 Ti |
SMILES | [Ti]123456789([F]c%10c([F]1)cccc%10)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.Fc1c(F)cccc1 |
Title of publication | Naked (C5Me5)2M Cations (M = Sc, Ti, and V) and Their Fluoroarene Complexes |
Authors of publication | Marco W. Bouwkamp; Peter H. M. Budzelaar; Jeroen Gercama; Isabel Del Hierro Morales; Jeanette de Wolf; Auke Meetsma; Sergei I. Troyanov; Jan H. Teuben; Bart Hessen |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2005 |
Journal volume | 127 |
Pages of publication | 14310 - 14319 |
a | 12.1741 ± 0.0006 Å |
b | 13.8252 ± 0.0007 Å |
c | 14.7794 ± 0.0007 Å |
α | 91.177 ± 0.001° |
β | 109.854 ± 0.001° |
γ | 93.221 ± 0.001° |
Cell volume | 2333.9 ± 0.2 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0868 |
Residual factor for significantly intense reflections | 0.0603 |
Weighted residual factors for significantly intense reflections | 0.1513 |
Weighted residual factors for all reflections included in the refinement | 0.1676 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
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/4112014.html
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Users of the data should acknowledge the original authors of the
structural data.