Information card for entry 7061042

Structure parameters

• Common name: MTPADCA
• Formula: C27 H20 N4
• Calculated formula: C27 H20 N4
• SMILES: Nc1c(c(c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(c1C#N)C)C#N
• Title of publication: Acceptor–donor–acceptor-linked triphenylamine and phenothiazine motifs as cousin molecules: the methyl effect on stimuli-responsiveness, crystallochromism, and dual-state emission
• Authors of publication: Bhuin, Shouvik; Bhattacharya, Suman; Chakravarty, Manab
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 45
• Pages of publication: 21236 - 21247
• a: 10.142 ± 0.0005 Å
• b: 9.8864 ± 0.0006 Å
• c: 21.3253 ± 0.0012 Å
• α: 90°
• β: 97.274 ± 0.005°
• γ: 90°
• Cell volume: 2121 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0733
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No