Information card for entry 7050809

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
• Formula: C42 H0 N2 O2
• Calculated formula: C42 H30 N2 O2
• SMILES: N(/c1ccc(cc1)C#CC(O)(c1ccccc1)c1ccccc1)=N\c1ccc(cc1)C#CC(O)(c1ccccc1)c1ccccc1
• Title of publication: A novel chromogenic host compound that shows sensitive color change upon inclusion crystallization
• Authors of publication: Tanaka, Koichi; Asami, Masaya; Scott, Janet L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 378 - 380
• a: 6.7388 ± 0.0002 Å
• b: 8.7259 ± 0.0003 Å
• c: 14.5005 ± 0.0006 Å
• α: 103.643 ± 0.001°
• β: 94.729 ± 0.002°
• γ: 106.122 ± 0.002°
• Cell volume: 785.96 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.11
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No