Information card for entry 7216537

Structure parameters

• Formula: C14 H12 I N3 O6
• Calculated formula: C14 H12 I N3 O6
• SMILES: Ic1ccc(N)c(C)c1.OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Turning colour on and off using molecular disorder and proton transfer in multi-component molecular complexes
• Authors of publication: Jones, Charlotte L.; Wilson, Chick C.; Thomas, Lynne H.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5849
• a: 8.534 ± 0.002 Å
• b: 8.769 ± 0.002 Å
• c: 11.882 ± 0.008 Å
• α: 111.035 ± 0.008°
• β: 101.327 ± 0.007°
• γ: 95.273 ± 0.007°
• Cell volume: 800.9 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.019
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No