Information card for entry 2102019

Structure parameters

• Chemical name: 1,1,3,3,5,5-Hexaphenyltrisiloxane-1,5-diol–pyrazine (4/1)
• Formula: C148 H132 N2 O16 Si12
• Calculated formula: C148 H132 N2 O16 Si12
• SMILES: n1ccncc1.O[Si](O[Si](O[Si](O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O[Si](c1ccccc1)(c1ccccc1)O[Si](O[Si](O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O[Si](O[Si](O[Si](O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O[Si](O[Si](O[Si](O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions
• Authors of publication: O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 273 - 286
• a: 14.2354 ± 0.001 Å
• b: 15.296 ± 0.0014 Å
• c: 18.747 ± 0.0014 Å
• α: 71.764 ± 0.006°
• β: 88.862 ± 0.006°
• γ: 62.544 ± 0.007°
• Cell volume: 3402.7 ± 0.6 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: 0.0675
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes