Information card for entry 7203307

Structure parameters

• Common name: 2,4,6-tris(2-chloro-3-pyridyloxy)-1,3,5-triazine, acetylacetone
• Chemical name: 2,4,6-tris(2-chloro-3-pyridyloxy)-1,3,5-triazine, acetylacetone
• Formula: C19.25 H11 Cl3 N6 O3.5
• Calculated formula: C18 H9 Cl3 N6 O3
• SMILES: Clc1ncccc1Oc1nc(Oc2cccnc2Cl)nc(Oc2cccnc2Cl)n1
• Title of publication: Self-assembled organic tubular host for van der Waals guest inclusion
• Authors of publication: Saha, Binoy K.; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 440
• a: 6.2453 ± 0.0006 Å
• b: 10.1233 ± 0.001 Å
• c: 16.8774 ± 0.0017 Å
• α: 93.037 ± 0.002°
• β: 92.521 ± 0.002°
• γ: 90.826 ± 0.002°
• Cell volume: 1064.36 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No