Information card for entry 7226879

Structure parameters

• Formula: C20 H21 N5 O2
• Calculated formula: C20 H21 N5 O2
• SMILES: O1C(C(/C=N/Nc2ccc(C)cc2)=C(C1=C(C#N)C#N)C#N)(C)C.OCC
• Title of publication: Solvatochromic, Thermochromic and pH-Sensory DCDHF-Hydrazone Molecular Switch: Response to Alkaline Analytes
• Authors of publication: Khattab, Tawfik A.; Tiu, Brylee David Buada; Adas, Sonya; Bunge, Scott Daniel; Advincula, Rigoberto
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 6.8827 ± 0.001 Å
• b: 16.544 ± 0.002 Å
• c: 17.51 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1993.8 ± 0.4 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No