Information card for entry 1515018

Structure parameters

• Formula: C26 H36 Cl8 I4 N8 O8
• Calculated formula: C26 H36 Cl8 I4 N8 O8
• 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: 17.2587 ± 0.0003 Å
• b: 17.2587 ± 0.0003 Å
• c: 15.5855 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4642.34 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No