Information card for entry 7222255

Structure parameters

• Common name: 1,4-bis(2?-bis(2?-(9-Hyrdoxy-9-fluorenyl)ethynyl)benzene.2(3,4-Lutidine)
• Formula: C50 H40 N2 O2
• Calculated formula: C50 H40 N2 O2
• SMILES: c1cccc2c1c1c(cccc1)C2(C#Cc1ccc(C#CC2(c3ccccc3c3c2cccc3)O)cc1)O.c1nccc(c1C)C.c1c(c(ccn1)C)C
• Title of publication: Separation of lutidines by enclathration
• Authors of publication: Samipillai, Marivel; Batisai, Eustina; Nassimbeni, Luigi R.; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 43
• Pages of publication: 8332
• a: 7.6847 ± 0.0003 Å
• b: 10.8142 ± 0.0005 Å
• c: 12.3664 ± 0.0005 Å
• α: 77.867 ± 0.002°
• β: 77.131 ± 0.002°
• γ: 70.639 ± 0.002°
• Cell volume: 934.78 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No