Information card for entry 4511540

Structure parameters

• Formula: C24 H12 F6 I4
• Calculated formula: C24 H12 F6 I4
• SMILES: c1(c(c(c(c(c1I)F)C#CC12CCC(CC1)(CC2)C#Cc1c(c(c(c(c1F)I)F)I)F)F)I)F
• Title of publication: Reversible Control of Crystalline Rotors by Squeezing Their Hydrogen Bond Cloud Across a Halogen Bond-Mediated Phase Transition
• Authors of publication: Lemouchi, Cyprien; Yamamoto, Hiroshi M.; Kato, Reizo; Simonov, Sergey; Zorina, Leokadiya; Rodríguez-Fortea, Antonio; Canadell, Enric; Wzietek, Pawel; Iliopoulos, Konstantinos; Gindre, Denis; Chrysos, Michael; Batail, Patrick
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3375
• a: 9.0986 ± 0.0005 Å
• b: 11.2261 ± 0.0007 Å
• c: 13.7829 ± 0.0006 Å
• α: 112.913 ± 0.005°
• β: 96.345 ± 0.005°
• γ: 93.942 ± 0.005°
• Cell volume: 1279.14 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No