Information card for entry 7050921

Structure parameters

• Chemical name: 3-{2-[2-(3-hydroxy-3,3-diphenyl-prop-1-ynyl)-phenylazo]-phenyl} -1,1-diphenyl-prop-2-yn-1-ol DMSO solvate
• Formula: C46 H42 N2 O4 S2
• Calculated formula: C46 H42 N2 O4 S2
• 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: 11.7388 ± 0.0003 Å
• b: 12.0389 ± 0.0002 Å
• c: 16.7993 ± 0.0003 Å
• α: 76.252 ± 0.001°
• β: 72.534 ± 0.001°
• γ: 61.24 ± 0.001°
• Cell volume: 1972.91 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1481
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No