Information card for entry 7050922

Structure parameters

• Chemical name: 3-{3-[3-(3-hydroxy-3,3-diphenyl-prop-1-ynyl)-phenylazo]-phenyl} -1,1-diphenyl-prop-2-yn-1-ol DMSO solvate
• Formula: C44 H36 N2 O3 S
• Calculated formula: C44 H30 N2 O3 S
• 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: 29.7426 ± 0.0002 Å
• b: 12.4739 ± 0.0002 Å
• c: 9.5222 ± 0.0004 Å
• α: 90°
• β: 92.875 ± 0.001°
• γ: 90°
• Cell volume: 3528.35 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No