Information card for entry 1577434

Structure parameters

• Formula: C34.33 H11.67 F12 N3 O3.33
• Calculated formula: C33 H9 F12 N3 O3
• Title of publication: Increasing connectivity through self-complementarity enables permanent porosity in a halogen-bonded organic framework
• Authors of publication: Moghadasnia, Michael P.; Evans, Hayden A.; Hippely, Adria S.; Sanchez Hernandez, J. Julian; Holm, Madilyn G.; Ponce, Gemma G.; Martin, Hannah R.; Mannina, Ronin P.; Eckstein, Brian J.; Klein, Ryan A.; Kumar, Praveen; Stern, Charlotte L.; Malliakas, Chris; Brown, Craig M.; McGuirk, C. Michael
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 11.12 ± 0.0002 Å
• b: 19.7501 ± 0.0002 Å
• c: 19.9936 ± 0.0002 Å
• α: 60.415 ± 0.001°
• β: 83.535 ± 0.001°
• γ: 76.793 ± 0.001°
• Cell volume: 3717.54 ± 0.09 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.2567
• Weighted residual factors for all reflections included in the refinement: 0.2689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No