Information card for entry 7245944

Structure parameters

• Common name: 5'-(2,3-difluorophenyl)-2'-ethoxy-4-pentyloxy-2,3-difluorotolane
• Chemical name: 3'-((2,3-difluoro-4-(pentyloxy)phenyl)ethynyl)-4'-ethoxy-2,3-difluoro-1,1'-biphenyl
• Formula: C27 H24 F4 O2
• Calculated formula: C27 H24 F4 O2
• SMILES: C(#Cc1c(ccc(c1)c1c(c(ccc1)F)F)OCC)c1c(c(c(cc1)OCCCCC)F)F
• Title of publication: Molecular dynamics and kinetics of isothermal cold crystallization with tunable dimensionality in a molecular glass former, 5'-(2,3-difluorophenyl)-2'-ethoxy-4-pentyloxy-2,3-difluorotolane.
• Authors of publication: Rozwadowski, Tomasz; Noda, Hiroshi; Kolek, Łukasz; Ito, Mizuki; Yamamura, Yasuhisa; Saitoh, Hideki; Saito, Kazuya
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2022
• Journal volume: 25
• Journal issue: 1
• Pages of publication: 724 - 735
• a: 7.7001 ± 0.0002 Å
• b: 26.8744 ± 0.0007 Å
• c: 11.3043 ± 0.0003 Å
• α: 90°
• β: 99.2084 ± 0.0005°
• γ: 90°
• Cell volume: 2309.12 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No