Information card for entry 7216590

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 pyridine solvate
• Formula: C52 H40 N4 O2
• Calculated formula: C52 H40 N4 O2
• SMILES: C(#Cc1cc(ccc1)/N=N/c1cc(ccc1)C#CC(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1.n1ccccc1.c1ccccn1
• Title of publication: Chromogenic guest-responsive host compounds which allow rapid guest screening
• Authors of publication: Scott, Janet L.; Downie, Andrew P.; Asami, Masaya; Tanaka, Koichi
• Journal of publication: CrystEngComm
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 96
• Pages of publication: 580
• a: 9.1559 ± 0.0002 Å
• b: 10.5862 ± 0.0003 Å
• c: 11.6018 ± 0.0004 Å
• α: 89.27 ± 0.001°
• β: 84.726 ± 0.002°
• γ: 65.225 ± 0.002°
• Cell volume: 1016.28 ± 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: 0.1417
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No