Information card for entry 4515440

Structure parameters

• Formula: C38 H42 O6
• Calculated formula: C38 H42 O6
• SMILES: c1(cc(c(c(c1)OC)Cc1ccc(c2ccccc12)Cc1c(cc(cc1OC)OC)OC)OC)OC.c1(cccc(c1)C)C
• Title of publication: Semi-Rigid Molecular-Clip-Based Molecular Crystal Gearshift.
• Authors of publication: Wu, Jia-Rui; Li, Bao; Zhang, Jiang-Wei; Yang, Ying-Wei
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 998 - 1003
• a: 8.3088 ± 0.0006 Å
• b: 11.9427 ± 0.0009 Å
• c: 17.7977 ± 0.0013 Å
• α: 80.267 ± 0.003°
• β: 84.661 ± 0.003°
• γ: 70.483 ± 0.003°
• Cell volume: 1639.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2515
• Weighted residual factors for all reflections included in the refinement: 0.2816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No