Information card for entry 2015771

Structure parameters

• Chemical name: 4,4'-(fluorene-9,9-diyl)diphenol–6-methyl-2H-pyridone–water (1/3/3)
• Formula: C43 H45 N3 O8
• Calculated formula: C43 H45 N3 O8
• SMILES: Oc1ccc(cc1)C1(c2ccc(O)cc2)c2ccccc2c2c1cccc2.O=c1[nH]c(ccc1)C.O=c1[nH]c(ccc1)C.O=c1[nH]c(ccc1)C.O.O.O
• Title of publication: Cocrystals composed of 4,4'-(fluorene-9,9-diyl)diphenol and 6-methyl-2<i>H</i>-pyridone
• Authors of publication: Lavy, T.; Meirovich, N.; Sparkes, H. A.; Howard, J. A. K.; Kaftory, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o89 - o92
• a: 14.432 ± 0.004 Å
• b: 14.665 ± 0.005 Å
• c: 35.675 ± 0.01 Å
• α: 90°
• β: 90.133 ± 0.014°
• γ: 90°
• Cell volume: 7550 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.277
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes