Information card for entry 1569192

Structure parameters

• Formula: C36 H40 N6 O2
• Calculated formula: C36 H40 N6 O2
• SMILES: c1(N(C)C)ccc(cc1)N(c1ccc(N(C)C)cc1)C1=C([O-])C(=[N+](c2ccc(cc2)N(C)C)c2ccc(N(C)C)cc2)C1=O
• Title of publication: Precise peripheral design enables propeller-like squaraine dye with highly sensitive and wide-range piezochromism.
• Authors of publication: Guo, Weihan; Wang, Mingda; Si, Leilei; Wang, Yigang; Xia, Guomin; Wang, Hongming
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 6348 - 6354
• a: 22.5871 ± 0.0009 Å
• b: 6.0324 ± 0.0002 Å
• c: 25.2819 ± 0.001 Å
• α: 90°
• β: 114.529 ± 0.005°
• γ: 90°
• Cell volume: 3133.9 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No