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Information card for entry 4075014
Preview
Coordinates | 4075014.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H44 B F15 N2 Ti |
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Calculated formula | C45 H44 B F15 N2 Ti |
SMILES | [Ti]12345(N(c6c(N1CC(C)(C)C)cccc6)CC(C)(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.C[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
Title of publication | Cationic Cyclopentadienyl Phenylenediamido Titanium Species Generated by Reaction of TiCpR[1,2-C6H4(NCH2t-Bu)2]R (CpR= η5-C5H5, η5-C5Me5; R = CH3, CH2Ph) with B(C6F5)3. X-ray Molecular Structure of Ti(η5-C5Me5)[1,2-C6H4(NCH2t-Bu)2][μ-MeB(C6F5)3]† |
Authors of publication | Tabernero, Vanessa; Maestre, M. Carmen; Jiménez, Gerardo; Cuenca, Tomás; Ramírez de Arellano, Carmen |
Journal of publication | Organometallics |
Year of publication | 2006 |
Journal volume | 25 |
Journal issue | 7 |
Pages of publication | 1723 |
a | 11.1096 ± 0.0004 Å |
b | 12.2344 ± 0.0004 Å |
c | 17.8694 ± 0.0006 Å |
α | 86.356 ± 0.001° |
β | 75.321 ± 0.001° |
γ | 63.958 ± 0.001° |
Cell volume | 2107.8 ± 0.13 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0394 |
Residual factor for significantly intense reflections | 0.0363 |
Weighted residual factors for significantly intense reflections | 0.097 |
Weighted residual factors for all reflections included in the refinement | 0.0996 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
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/4075014.html
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