Information card for entry 7126229

Structure parameters

• Formula: C31 H16 F10 I2 N2 S2
• Calculated formula: C31 H16 F10 I2 N2 S2
• SMILES: Ic1c(c(F)c(I)c(F)c1F)F.FC1(F)C(F)(F)C(c2c(C)sc(c2)c2ccncc2)=C(c2c(C)sc(c3ccncc3)c2)C1(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: 17.449 ± 0.004 Å
• b: 26.511 ± 0.015 Å
• c: 7.536 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3486 ± 6 ų
• Cell temperature: 297.9 ± 0.1 K
• Ambient diffraction temperature: 297.9 ± 0.1 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: 0.3835
• Residual factor for significantly intense reflections: 0.1399
• Weighted residual factors for significantly intense reflections: 0.3503
• Weighted residual factors for all reflections included in the refinement: 0.4872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No