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Information card for entry 7036217
Preview
Coordinates | 7036217.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C84 H87 N27 O12 Tm2 |
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Calculated formula | C84 H87 N27 O12 Tm2 |
SMILES | c12[n](c3c(cccc3)[nH]1)[Tm]1345678[N](=Cc9c%10c(cc(c9)C(C)(C)C)C=[N]9[Tm]%11%12%13%14([O]1%10)([N](=Cc1c(c(C=[N]5N(c5[n]3c3c(cccc3)[nH]5)C)cc(c1)C(C)(C)C)[O]7%13)N(c1[n]%11c3c(cccc3)[nH]1)C)([N](=Cc1c(c(C=[N]6N(c3[n]4c4c(cccc4)[nH]3)C)cc(c1)C(C)(C)C)[O]8%14)N(c1[n]%12c3c(cccc3)[nH]1)C)[n]1c(N9C)[nH]c3ccccc13)N2C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-] |
Title of publication | The first example of erbium triple-stranded helicates displaying SMM behaviour. |
Authors of publication | Gorczyński, Adam; Kubicki, Maciej; Pinkowicz, Dawid; Pełka, Robert; Patroniak, Violetta; Podgajny, Robert |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2015 |
Journal volume | 44 |
Journal issue | 38 |
Pages of publication | 16833 - 16839 |
a | 26.121 ± 0.0005 Å |
b | 26.121 ± 0.0005 Å |
c | 47.7029 ± 0.0013 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 28187.4 ± 1.1 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 5 |
Space group number | 167 |
Hermann-Mauguin space group symbol | R -3 c :H |
Hall space group symbol | -R 3 2"c |
Residual factor for all reflections | 0.0752 |
Residual factor for significantly intense reflections | 0.0426 |
Weighted residual factors for significantly intense reflections | 0.137 |
Weighted residual factors for all reflections included in the refinement | 0.1583 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
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/7036217.html
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Users of the data should acknowledge the original authors of the
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