Information card for entry 7242162

Structure parameters

• Chemical name: 1,2-bis(2-methyl-5-(4-undecyloxyphenyl)-3-thienyl)perfluorocyclopentene
• Formula: C49 H62 F6 O2 S2
• Calculated formula: C49 H62 F6 O2 S2
• SMILES: s1c(cc(C2=C(C(F)(F)C(F)(F)C2(F)F)c2cc(sc2C)c2ccc(OCCCCCCCCCCC)cc2)c1C)c1ccc(OCCCCCCCCCCC)cc1
• Title of publication: Anisotropic bending and twisting behaviour of a twin crystal composed of a diarylethene
• Authors of publication: Higashiguchi, Takuya; Kitagawa, Daichi; Kobatake, Seiya
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 5795 - 5800
• a: 7.6162 ± 0.0002 Å
• b: 9.0782 ± 0.0002 Å
• c: 33.1663 ± 0.0009 Å
• α: 97.562 ± 0.002°
• β: 91.13 ± 0.002°
• γ: 93.405 ± 0.002°
• Cell volume: 2268.33 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No