Information card for entry 7126226

Structure parameters

• Formula: C31 H16 F10 I2 N2 S2
• Calculated formula: C31 H16 F10 I2 N2 S2
• SMILES: Ic1c(F)c(c(I)c(F)c1F)F.n1ccc(cc1)c1sc(C)c(c1)C1=C(c2cc(c3ccncc3)sc2C)C(C(C1(F)F)(F)F)(F)F
• Title of publication: Large negative linear compressibility of a porous molecular co-crystal.
• Authors of publication: Sobczak, Szymon; Półrolniczak, Aleksandra; Ratajczyk, Paulina; Cai, Weizhao; Gładysiak, Andrzej; Nikolayenko, Varvara I.; Castell, Dominic C.; Barbour, Leonard J.; Katrusiak, Andrzej
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 31
• Pages of publication: 4324 - 4327
• a: 17.723 ± 0.008 Å
• b: 26.15 ± 0.06 Å
• c: 7 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3244 ± 16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.4345
• Residual factor for significantly intense reflections: 0.1738
• Weighted residual factors for significantly intense reflections: 0.3915
• Weighted residual factors for all reflections included in the refinement: 0.5193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No