Information card for entry 7219674

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: n1c(C(O)(c2cc(ccc2)C(O)(c2ncccc2)c2ncccc2)c2ncccc2)cccc1
• 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: 8.3478 ± 0.0018 Å
• b: 8.0618 ± 0.0017 Å
• c: 32.729 ± 0.007 Å
• α: 90°
• β: 90.315 ± 0.006°
• γ: 90°
• Cell volume: 2202.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1203
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No