Information card for entry 7216534

Structure parameters

• Formula: C13 H10 I N3 O7
• Calculated formula: C13 H10 I N3 O7
• SMILES: Ic1ccc([NH3+])cc1.Oc1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)[O-]
• 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: 7.3806 ± 0.0015 Å
• b: 9.3433 ± 0.0018 Å
• c: 11.754 ± 0.002 Å
• α: 80.602 ± 0.005°
• β: 71.795 ± 0.005°
• γ: 79.46 ± 0.005°
• Cell volume: 752.1 ± 0.2 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: 0.0211
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No