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Information card for entry 7016547
Preview
Coordinates | 7016547.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H31 F6 Mn N6 O2 P2 |
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Calculated formula | C21 H31 F6 Mn N6 O2 P2 |
SMILES | [Mn]12([P](C)(C)C)([n]3n(c(cc3C)C)C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-] |
Title of publication | The co-ordination chemistry of tris(3,5-dimethylpyrazolyl)methane manganese carbonyl complexes: Synthetic, electrochemical and DFT studies. |
Authors of publication | Hallett, Andrew J.; Angharad Baber, R.; Guy Orpen, A.; Ward, Benjamin D. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 36 |
Pages of publication | 9276 - 9283 |
a | 12.6906 ± 0.0007 Å |
b | 12.9537 ± 0.0007 Å |
c | 17.4956 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2876.1 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0777 |
Residual factor for significantly intense reflections | 0.0642 |
Weighted residual factors for significantly intense reflections | 0.1493 |
Weighted residual factors for all reflections included in the refinement | 0.1575 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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