Information card for entry 2101839

Structure parameters

• Formula: C32 H42 N8 O3
• Calculated formula: C32 H42 N8 O3
• SMILES: Oc1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1.N12CN3CN(C1)CN(C2)C3.N12CN3CN(C1)CN(C2)C3
• Title of publication: Crystal Engineering Using Bisphenols and Trisphenols. Complexes with Hexamethylenetetramine (HMTA): Strings, Multiple Helices and Chains-of-Rings in the Crystal Structures of the Adducts of HTMA with 4,4'-Thiodiphenol (1/1), 4,4'-Sulfonyldiphenol (1/1), 4,4'-Isopropylidenediphenol (1/1), 1,1,1-Tris(4-hydroxyphenyl)ethane (1/2) and 1,3,5-Trihydroxybenzene (2/3)
• Authors of publication: Ferguson, George
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 521 - 533
• a: 6.9928 ± 0.001 Å
• b: 14.0949 ± 0.0015 Å
• c: 30.999 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3055.3 ± 0.7 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.149
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.0841
• Goodness-of-fit parameter for all reflections: 0.938
• Goodness-of-fit parameter for significantly intense reflections: 1.248
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No