Information card for entry 2002978

Structure parameters

• Chemical name: 4,4'-Thiodiphenol‒1,10-phenanthroline (1/2)
• Formula: C36 H26 N4 O2 S
• Calculated formula: C36 H26 N4 O2 S
• SMILES: S(c1ccc(O)cc1)c1ccc(O)cc1.n1c2c(ccc1)ccc1c2nccc1.n1c2c(ccc1)ccc1c2nccc1
• 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: 7.7342 ± 0.0005 Å
• b: 13.3624 ± 0.0014 Å
• c: 14.9843 ± 0.0011 Å
• α: 110.514 ± 0.006°
• β: 95.195 ± 0.006°
• γ: 95.895 ± 0.007°
• Cell volume: 1429.3 ± 0.2 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes