Information card for entry 7221822

Structure parameters

• Formula: C42 H27 N3
• Calculated formula: C42 H27 N3
• SMILES: C(=C(C#N)C#N)c1ccc(c2c3c(c(c4ccc(cc4)N(c4ccccc4)c4ccccc4)c4c2cccc4)cccc3)cc1
• Title of publication: High-contrast and reversible mechanochromic luminescence of a D-π-A compound with a twisted molecular conformation
• Authors of publication: Wei, Jinbei; Liang, Baoyan; Cheng, Xiao; Zhang, Zuolun; Zhang, Hongyu; Wang, Yue
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 88
• Pages of publication: 71903 - 71910
• a: 34.719 ± 0.007 Å
• b: 7.6271 ± 0.0015 Å
• c: 11.943 ± 0.002 Å
• α: 90°
• β: 97.05 ± 0.03°
• γ: 90°
• Cell volume: 3138.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No