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Information card for entry 7042698
Preview
Coordinates | 7042698.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H50 Hf N4 P2 |
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Calculated formula | C44 H50 Hf N4 P2 |
SMILES | [Hf]1([P](Cc2c(N1c1c(CP(c3ccccc3)c3ccccc3)cccc1)cccc2)(c1ccccc1)c1ccccc1)(N(C)C)(N(C)C)N(C)C |
Title of publication | Benzylene-linked [PNP] scaffolds and their cyclometalated zirconium and hafnium complexes |
Authors of publication | Sietzen, Malte; Batke, Sonja; Antoni, Patrick W.; Wadepohl, Hubert; Ballmann, Joachim |
Journal of publication | Dalton Trans. |
Year of publication | 2017 |
a | 12.47419 ± 0.00013 Å |
b | 12.67913 ± 0.00018 Å |
c | 14.64329 ± 0.00019 Å |
α | 81.2172 ± 0.0011° |
β | 85.5974 ± 0.0009° |
γ | 61.4891 ± 0.0012° |
Cell volume | 2011.26 ± 0.05 Å3 |
Cell temperature | 120 ± 1 K |
Ambient diffraction temperature | 120 ± 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 | 0.0285 |
Residual factor for significantly intense reflections | 0.0237 |
Weighted residual factors for significantly intense reflections | 0.0514 |
Weighted residual factors for all reflections included in the refinement | 0.0527 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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