Information card for entry 2002979

Structure parameters

• Chemical name: 4,4'-Sulfonyldiphenol‒1,10-phenanthroline (2/3)
• Formula: C60 H44 N6 O8 S2
• Calculated formula: C60 H44 N6 O8 S2
• SMILES: c1ccc2c(n1)c1ncccc1cc2.c1ccc2c(n1)c1ncccc1cc2.c1ccc2c(n1)c1ncccc1cc2.Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O.Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O
• Title of publication: Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)
• Authors of publication: Ferguson, George; Glidewell, Christopher; Lavender, Emma S.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 591 - 600
• a: 15.8692 ± 0.0016 Å
• b: 24.3728 ± 0.0017 Å
• c: 13.0952 ± 0.0009 Å
• α: 90°
• β: 102.362 ± 0.008°
• γ: 90°
• Cell volume: 4947.5 ± 0.7 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes