Information card for entry 7204809

Structure parameters

• Common name: 1,4-bis(9-hydroxyfluoren-9-yl)benzene. aniline clathrate
• Chemical name: 1,4-bis(9-hydroxyfluoren-9-yl)benzene. aniline clathrate
• Formula: C38 H29 N O2
• Calculated formula: C38 H29 N O2
• SMILES: OC1(c2ccc(cc2)C2(O)c3c(c4c2cccc4)cccc3)c2c(c3c1cccc3)cccc2.c1(ccccc1)N
• Title of publication: pH control of guest selectivity by inclusion
• Authors of publication: Bourne, Susan A.; Corin, Kirsten C.; Nassimbeni, Luigi R.; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 54
• a: 10.375 ± 0.002 Å
• b: 12.404 ± 0.003 Å
• c: 22.1 ± 0.004 Å
• α: 90°
• β: 90.46 ± 0.03°
• γ: 90°
• Cell volume: 2844 ± 1 ų
• Cell temperature: 173 ± 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: 0.0755
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No