Information card for entry 7221750

Structure parameters

• Formula: C10 H11 I5 N4 O2 S
• Calculated formula: C10 H11 I5 N4 O2 S
• SMILES: I[I-]I.II.S(=O)(=O)(N=c1[nH]cccn1)c1ccc([NH3+])cc1
• Title of publication: Synthesis of tetrahalide dianions directed by crystal engineering
• Authors of publication: Pan, F.; Puttreddy, R.; Rissanen, K.; Englert, U.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 35
• Pages of publication: 6641
• a: 8.004 ± 0.002 Å
• b: 11.247 ± 0.003 Å
• c: 11.473 ± 0.003 Å
• α: 83.925 ± 0.004°
• β: 89.442 ± 0.004°
• γ: 72.371 ± 0.004°
• Cell volume: 978.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No