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Information card for entry 7220575
Preview
Coordinates | 7220575.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H15 N3 O9 |
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Calculated formula | C14 H15 N3 O9 |
SMILES | O=N(=O)c1cc(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)cc(N(=O)=O)c1 |
Title of publication | Assembly, growth and nonlinear thermo-optical properties of nitropeptides. |
Authors of publication | Bera, Santu; Ambast, Deepak K. S.; Pal, Bipul; Haldar, Debasish |
Journal of publication | Physical chemistry chemical physics : PCCP |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 26 |
Pages of publication | 16983 - 16990 |
a | 8.759 ± 0.004 Å |
b | 12.834 ± 0.005 Å |
c | 30.603 ± 0.013 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3440 ± 3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0581 |
Residual factor for significantly intense reflections | 0.0501 |
Weighted residual factors for significantly intense reflections | 0.1406 |
Weighted residual factors for all reflections included in the refinement | 0.1528 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
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/7220575.html
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Users of the data should acknowledge the original authors of the
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