Information card for entry 2108091

Structure parameters

• Formula: C25 H20 I2 N4 O S2
• Calculated formula: C25 H20 I2 N4 O S2
• SMILES: Ic1c[n+](ccc1C#Cc1cccc(c1)C#Cc1cc[n+](cc1I)C)C.[S-]C#N.OC.[S-]C#N
• Title of publication: Experimental investigation of halogen-bond hard‒soft acid‒base complementarity
• Authors of publication: Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 203 - 209
• a: 9.1203 ± 0.0011 Å
• b: 11.3562 ± 0.0014 Å
• c: 13.9355 ± 0.0018 Å
• α: 77.294 ± 0.004°
• β: 71.958 ± 0.004°
• γ: 77.39 ± 0.004°
• Cell volume: 1321.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0736
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1566
• 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: Yes