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Information card for entry 7209875
Preview
Coordinates | 7209875.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H9 I N4 O2 |
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Calculated formula | C14 H9 I N4 O2 |
SMILES | c1c(c2ccc(cc2)I)nnn1c1ccccc1N(=O)=O |
Title of publication | Evaluation of viability of halogen⋯O2N interactions: Insight from crystal packing in a series of isomeric halo and nitro substituted triaryl compounds with modular positioning of halogen and NO2 groups |
Authors of publication | Ramana, C. V.; Goriya, Yogesh; Durugkar, Kulbhushan A.; Chatterjee, Soumitra; Krishnaswamy, Shobhana; Gonnade, Rajesh G. |
Journal of publication | CrystEngComm |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 26 |
Pages of publication | 5283 |
a | 5.431 ± 0.002 Å |
b | 21.767 ± 0.009 Å |
c | 12.162 ± 0.005 Å |
α | 90° |
β | 101.372 ± 0.007° |
γ | 90° |
Cell volume | 1409.5 ± 1 Å3 |
Cell temperature | 190 ± 2 K |
Ambient diffraction temperature | 190 ± 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 | 0.039 |
Residual factor for significantly intense reflections | 0.037 |
Weighted residual factors for significantly intense reflections | 0.0934 |
Weighted residual factors for all reflections included in the refinement | 0.0952 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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