Information card for entry 7209878

Structure parameters

• Formula: C14 H9 I N4 O2
• Calculated formula: C14 H9 I N4 O2
• SMILES: Ic1ccc(c2nnn(c2)c2cccc(N(=O)=O)c2)cc1
• 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: 7.587 ± 0.004 Å
• b: 8.31 ± 0.004 Å
• c: 12.755 ± 0.006 Å
• α: 95.053 ± 0.007°
• β: 100.946 ± 0.007°
• γ: 116.761 ± 0.007°
• Cell volume: 691 ± 0.6 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No