Information card for entry 7050919

Structure parameters

• Chemical name: 3-{4-[4-(3-hydroxy-3,3-diphenyl-prop-1-ynyl)-phenylazo]-phenyl}-1, 1-diphenyl-prop-2-yn-1-ol dimethylformamide solvate
• Formula: C48 H44 N4 O4
• Calculated formula: C48 H44 N4 O4
• SMILES: c1(c(cccc1)C#CC(O)(c1ccccc1)c1ccccc1)/N=N/c1c(cccc1)C#CC(O)(c1ccccc1)c1ccccc1.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Novel chromogenic, guest-sensitive host compounds
• Authors of publication: Scott, Janet; Asami, Masaya; Tanaka, Koichi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 1822
• a: 9.7114 ± 0.0002 Å
• b: 10.4231 ± 0.0002 Å
• c: 11.8636 ± 0.0003 Å
• α: 70.951 ± 0.001°
• β: 70.758 ± 0.001°
• γ: 70.161 ± 0.001°
• Cell volume: 1034.91 ± 0.04 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.132
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No