Information card for entry 7219676

Structure parameters

• Chemical name: 1,3-Bis[di(pyrid-2-yl)hydroxymethyl]benzene
• Formula: C28 H22 N4 O2
• Calculated formula: C28 H22 N4 O2
• SMILES: c1(ccccn1)C(O)(c1ncccc1)c1cc(ccc1)C(O)(c1ncccc1)c1ncccc1
• Title of publication: Crystalline inclusion properties of new pyridine and thiophene modified wheel-and-axle diol hosts
• Authors of publication: Katzsch, Felix; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 2737
• a: 10.6246 ± 0.0003 Å
• b: 12.9366 ± 0.0003 Å
• c: 16.5166 ± 0.0005 Å
• α: 107.177 ± 0.001°
• β: 93.355 ± 0.002°
• γ: 97.558 ± 0.001°
• Cell volume: 2138.65 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No