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Information card for entry 7226109
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Coordinates | 7226109.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | MP(DNP) |
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Chemical name | 2,4-dinitrophenol-1-methylpiperidine (1:1) |
Formula | C12 H17 N3 O5 |
Calculated formula | C12 H17 N3 O5 |
SMILES | [O-]c1c(cc(cc1)N(=O)=O)N(=O)=O.[NH+]1(CCCCC1)C |
Title of publication | Manipulating the proton transfer process in molecular complexes: synthesis and spectroscopic studies. |
Authors of publication | Panja, Sumit Kumar; Dwivedi, Nidhi; Saha, Satyen |
Journal of publication | Physical chemistry chemical physics : PCCP |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 31 |
Pages of publication | 21600 - 21609 |
a | 7.5357 ± 0.0006 Å |
b | 17.1542 ± 0.0011 Å |
c | 10.8286 ± 0.0009 Å |
α | 90° |
β | 102.802 ± 0.009° |
γ | 90° |
Cell volume | 1365 ± 0.19 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0976 |
Residual factor for significantly intense reflections | 0.057 |
Weighted residual factors for significantly intense reflections | 0.1283 |
Weighted residual factors for all reflections included in the refinement | 0.1521 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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