Information card for entry 1513345

Structure parameters

• Formula: C39 H52 N2 O3 S
• Calculated formula: C39 H52 N2 O3 S
• SMILES: S(=O)(C)C.C1(=C2C=C(C(C)(C)C)C(=O)C(=C2)C(C)(C)C)C(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)N=C(c2ccccc2)N1
• Title of publication: Remarkable Solvatochromic Color Change via Proton Tautomerism of a Phenol-Linked Imidazole Derivative.
• Authors of publication: Yamashita, Hiroaki; Abe, Jiro
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 8
• Pages of publication: 1430 - 1438
• a: 9.5672 ± 0.0017 Å
• b: 13.359 ± 0.002 Å
• c: 15.03 ± 0.003 Å
• α: 93.77 ± 0.002°
• β: 105.796 ± 0.003°
• γ: 90.872 ± 0.003°
• Cell volume: 1843.3 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1281
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No