Information card for entry 7209876

Structure parameters

• Formula: C14 H9 I N4 O2
• Calculated formula: C14 H9 I N4 O2
• SMILES: c1c(c2ccccc2I)nnn1c1cccc(c1)N(=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: 8.945 ± 0.0014 Å
• b: 15.147 ± 0.002 Å
• c: 10.2164 ± 0.0017 Å
• α: 90°
• β: 92.321 ± 0.003°
• γ: 90°
• Cell volume: 1383.1 ± 0.4 ų
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No