Information card for entry 2108092

Structure parameters

• Formula: C24.97 H17.94 Cl1.94 I2 N4 S2
• Calculated formula: C24.9689 H17.9378 Cl1.9378 I2 N4 S2
• 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: 7.727 ± 0.0003 Å
• b: 10.9671 ± 0.0004 Å
• c: 16.978 ± 0.0007 Å
• α: 103.375 ± 0.002°
• β: 98.725 ± 0.002°
• γ: 94.093 ± 0.002°
• Cell volume: 1375.04 ± 0.09 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: 0.0457
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes