Information card for entry 2200914

Structure parameters

• Chemical name: 9,10-Bis(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene N,N'dimethylformamide solvate
• Formula: C47 H37 N O3
• Calculated formula: C47 H37 N O3
• SMILES: OC(C#Cc1c2ccccc2c(c2ccccc12)C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O=CN(C)C
• Title of publication: 9,10-Bis(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene <i>N</i>,<i>N</i>'-dimethylformamide solvate
• Authors of publication: Sugadev, R.; Balasundaresan, D.; Chacko, K. K.; Ponnuswamy, M. N.; Sureskumar, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o88 - o89
• a: 16.29 ± 0.003 Å
• b: 11.837 ± 0.002 Å
• c: 19.426 ± 0.004 Å
• α: 90°
• β: 104.11 ± 0.03°
• γ: 90°
• Cell volume: 3632.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes