Information card for entry 7057786

Structure parameters

• Formula: C56 H38 N6 S2
• Calculated formula: C56 H38 N6 S2
• Title of publication: H-Bonding and C‒H⋯π assisted mechanofluorochromism of triphenylamine-containing vinylheterocycles bearing cyano and methyl groups
• Authors of publication: Peng, Jiang; Zhao, Jinyu; Zheng, Longde; Ye, Kaiqi; Sun, Jingbo; Lu, Ran
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 18269
• a: 10.7275 ± 0.0005 Å
• b: 13.9409 ± 0.0007 Å
• c: 16.1945 ± 0.0008 Å
• α: 73.661 ± 0.002°
• β: 81.696 ± 0.002°
• γ: 72.068 ± 0.002°
• Cell volume: 2206.76 ± 0.19 ų
• Cell temperature: 271 ± 2 K
• Ambient diffraction temperature: 271.38 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No