Information card for entry 7131390

Structure parameters

• Formula: C16 H12 N4
• Calculated formula: C16 H12 N4
• SMILES: Nc1c(N)cc(C(=C(C#N)C#N)c2ccccc2)cc1
• Title of publication: A convenient route to a vinylogous dicyano aryl based AIEgen with switchable mechanochromic luminescence properties.
• Authors of publication: Ghosh, Saurajit; Bhambri, Himanshi; Singh, Ajeet Kumar; Mandal, Sanjay K.; Roy, Lisa; Addy, Partha Sarathi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 30
• Pages of publication: 4463 - 4466
• a: 18.742 ± 0.002 Å
• b: 5.2346 ± 0.0005 Å
• c: 14.0627 ± 0.0014 Å
• α: 90°
• β: 105.787 ± 0.003°
• γ: 90°
• Cell volume: 1327.6 ± 0.2 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 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: 0.0337
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1234
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No