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Information card for entry 7225015
Preview
Coordinates | 7225015.cif |
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Original paper (by DOI) | HTML |
Formula | C48 H65 Co N3 O4 |
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Calculated formula | C48 H65 Co N3 O4 |
SMILES | [Co]1234(Oc5c(cc(cc5C(C)(C)C)C(C)(C)C)C=[N]3c3c(O1)cccc3)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C=[N]2c1c(O4)cccc1.N(CC)(CC)CC |
Title of publication | How paramagnetic and diamagnetic LMOCs detect picric acid from surface water and the intracellular environment: a combined experimental and DFT-D3 study. |
Authors of publication | Ghosh, Pritam; Banerjee, Priyabrata |
Journal of publication | Physical chemistry chemical physics : PCCP |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 33 |
Pages of publication | 22805 - 22815 |
a | 17.028 ± 0.004 Å |
b | 16.746 ± 0.004 Å |
c | 17.575 ± 0.004 Å |
α | 90° |
β | 113.781 ± 0.003° |
γ | 90° |
Cell volume | 4586 ± 1.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0735 |
Residual factor for significantly intense reflections | 0.0412 |
Weighted residual factors for significantly intense reflections | 0.0842 |
Weighted residual factors for all reflections included in the refinement | 0.0969 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7225015.html
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