Information card for entry 1549996

Structure parameters

• Formula: C58 H46 O
• Calculated formula: C58 H46 O
• SMILES: O(c1c2c(c(c3c1C1c4ccccc4C3c3c1cccc3)C#Cc1cccc3cc4ccccc4cc13)C1c3ccccc3C2c2ccccc12)CCCCCCCC
• Title of publication: Photomechanochromic <i>vs.</i> mechanochromic fluorescence of a unichromophoric bimodal molecular solid: multicolour fluorescence patterning.
• Authors of publication: Hsu, Li-Yun; Maity, Subhendu; Matsunaga, Yuki; Hsu, Ying-Feng; Liu, Yi-Hung; Peng, Shie-Ming; Shinmyozu, Teruo; Yang, Jye-Shane
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 48
• Pages of publication: 8990 - 9001
• a: 11.7855 ± 0.0007 Å
• b: 9.0557 ± 0.0006 Å
• c: 38.491 ± 0.003 Å
• α: 90°
• β: 97.711 ± 0.007°
• γ: 90°
• Cell volume: 4070.8 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1804
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.2878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No