Information card for entry 7244534

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
• SMILES: N#CC(=C1C=C(OC(=C1)/C=C/c1ccc(N(C)CCN=N#N)cc1)C(C)(C)C)C#N
• 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: 7.3618 ± 0.0004 Å
• b: 9.7239 ± 0.0005 Å
• c: 16.0733 ± 0.0008 Å
• α: 86.088 ± 0.004°
• β: 83.182 ± 0.004°
• γ: 74.189 ± 0.004°
• Cell volume: 1098.48 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No