Information card for entry 7216532

Structure parameters

• Formula: C13 H10 I N3 O6
• Calculated formula: C13 H10 I N3 O6
• SMILES: c1cc(ccc1I)[NH3+].O=N(=O)c1cc(N(=O)=O)cc(C(=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: 6.0536 ± 0.0007 Å
• b: 10.5285 ± 0.0016 Å
• c: 24.444 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1557.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0249
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No