Information card for entry 1513344

Structure parameters

• Formula: C37 H46 N2 O2
• Calculated formula: C37 H46 N2 O2
• SMILES: O=C1C(=CC(=C2N=C(N=C2c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)c2ccccc2)C=C1C(C)(C)C)C(C)(C)C
• 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: 9.4723 ± 0.0005 Å
• b: 13.8209 ± 0.0007 Å
• c: 14.2201 ± 0.0007 Å
• α: 116.052 ± 0.0006°
• β: 97.4525 ± 0.0007°
• γ: 101.172 ± 0.0007°
• Cell volume: 1591.32 ± 0.14 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No