Information card for entry 2101840

Structure parameters

• Formula: C15 H24 N6 O3
• Calculated formula: C15 H24 N6 O3
• 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: 23.598 ± 0.002 Å
• b: 7.136 ± 0.002 Å
• c: 19.445 ± 0.003 Å
• α: 90°
• β: 96.822 ± 0.011°
• γ: 90°
• Cell volume: 3251.3 ± 1.1 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• 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: 0.1774
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections: 0.1392
• Weighted residual factors for significantly intense reflections: 0.1138
• Goodness-of-fit parameter for all reflections: 0.923
• Goodness-of-fit parameter for significantly intense reflections: 1.198
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No