Information card for entry 7237677

Structure parameters

• Common name: i-PCM-1
• Formula: C34 H33 N2 O10.25 P
• Calculated formula: C34.0003 H30.0007 N2.0001 O10.2501 P
• Title of publication: Phosphonium zwitterions for lighter and chemically-robust MOFs: highly reversible H2S capture and solvent-triggered release
• Authors of publication: Reynolds, Joseph E.; Bohnsack, Alisha M.; Kristek, David J.; Gutiérrez-Alejandre, Aída; Dunning, Samuel G.; Waggoner, Nolan W.; Sikma, R. Eric; Ibarra, Ilich A.; Humphrey, Simon M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 28
• Pages of publication: 16842
• a: 22.753 ± 0.003 Å
• b: 15.3561 ± 0.0019 Å
• c: 24.772 ± 0.003 Å
• α: 90°
• β: 108.32 ± 0.009°
• γ: 90°
• Cell volume: 8216.6 ± 1.8 ų
• Cell temperature: 100.15 ± 0 K
• Ambient diffraction temperature: 100.15 ± 0 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1963
• Residual factor for significantly intense reflections: 0.1432
• Weighted residual factors for significantly intense reflections: 0.3522
• Weighted residual factors for all reflections included in the refinement: 0.3959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No