Information card for entry 7050923

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 DMF solvate
• Formula: C48 H44 N4 O4
• Calculated formula: C48 H44 N4 O4
• SMILES: c1(cc(ccc1)C#CC(O)(c1ccccc1)c1ccccc1)/N=N/c1cc(ccc1)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: 8.6442 ± 0.0001 Å
• b: 11.6634 ± 0.0002 Å
• c: 20.1599 ± 0.0004 Å
• α: 90°
• β: 101.248 ± 0.001°
• γ: 90°
• Cell volume: 1993.5 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No