Information card for entry 7207100

Structure parameters

• Formula: C21 H21 N O3
• Calculated formula: C21 H21 N O3
• SMILES: c1(ccc(cc1)CO)N(c1ccc(cc1)CO)c1ccc(cc1)CO
• Title of publication: Solid state supramolecular assemblies of triol podands through H-bonds
• Authors of publication: Cîrcu, Monica; Paşcanu, Vlad; Soran, Albert; Braun, Beatrice; Terec, Anamaria; Socaci, Crina; Grosu, Ion
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 632
• a: 13.076 ± 0.006 Å
• b: 6.162 ± 0.003 Å
• c: 23.616 ± 0.012 Å
• α: 90°
• β: 102.183 ± 0.009°
• γ: 90°
• Cell volume: 1860 ± 1.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No