Information card for entry 7219670

Structure parameters

• Chemical name: 1,4-Bis[di(pyrid-2-yl)hydroxymethyl]benzene
• Formula: C32 H30 N4 O4
• Calculated formula: C32 H30 N4 O4
• SMILES: c1c(nccc1)C(O)(c1ccccn1)c1ccc(C(c2ccccn2)(c2ccccn2)O)cc1.C1OCCOC1
• 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: 8.0741 ± 0.0002 Å
• b: 8.8856 ± 0.0002 Å
• c: 10.7962 ± 0.0003 Å
• α: 94.179 ± 0.001°
• β: 107.25 ± 0.001°
• γ: 108.943 ± 0.001°
• Cell volume: 687.28 ± 0.03 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: 0.0373
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No