Information card for entry 2105511

Structure parameters

• Chemical name: 4,4'-Thiodiphenol-1,4,8,11-tetraazacyclotetradecane (2/1)
• Formula: C34 H44 N4 O4 S2
• Calculated formula: C34 H44 N4 O4 S2
• Title of publication: Crystal Engineering Using Bis- and Tris-phenols. Adducts with 1,4,8,11-Tetraazacyclotetradecane (Cyclam): Isolated Ladders in the Adduct with 4,4'-Thiodiphenol, Tethered Ladders in the Adduct with 4,4'-Sulfonyldiphenol and Two Interwoven Three-Dimensional Networks in the Adduct with 1,1,1-Tris(4-hydroxyphenyl)ethane
• Authors of publication: Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 139 - 150
• a: 11.1602 ± 0.0012 Å
• b: 10.8084 ± 0.0012 Å
• c: 14.001 ± 0.002 Å
• α: 90°
• β: 103.127 ± 0.01°
• γ: 90°
• Cell volume: 1644.7 ± 0.4 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections: 0.964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No