Information card for entry 7244535

Structure parameters

• Chemical name: (E)-2-(2-(4-((2-azidoethyl)(methyl)amino)styryl)-6-(tert-butyl)-4H-pyran-4-ylidene)malononitrile
• Formula: C23 H24 N6 O
• Calculated formula: C23 H24 N6 O
• Title of publication: Photoisomerization of a 4-dicyanomethylene-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran analog dye: a combined photophysical and theoretical investigation
• Authors of publication: Zhou, Yang; Maisonneuve, Stéphane; Casimiro, Lorenzo; Retailleau, Pascal; Xie, Juan; Maurel, François; Métivier, Rémi
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2022
• a: 29.8656 ± 0.0017 Å
• b: 7.1127 ± 0.0004 Å
• c: 10.0461 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2134 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No