Information card for entry 1515019

Structure parameters

• Formula: C26 H40 I4 N12 O16
• Calculated formula: C26 H40 I4 N12 O16
• Title of publication: Breathing molecular crystals: halogen- and hydrogen-bonded porous molecular crystals with solvent induced adaptation of the nanosized channels
• Authors of publication: Raatikainen, Kari; Rissanen, Kari
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1235
• a: 16.8566 ± 0.0002 Å
• b: 16.8566 ± 0.0002 Å
• c: 14.5819 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4143.37 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 120
• Hermann-Mauguin space group symbol: I -4 c 2
• Hall space group symbol: I -4 -2c
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No