Information card for entry 4502809

Structure parameters

• Common name: 1Br, picoline
• Chemical name: 1,3,5-triethyl-2,4,6-tris(4-bromophenoxy)methylbenzene, picoline
• Formula: C39 H40 Br3 N O3
• Calculated formula: C39 H40 Br3 N O3
• Title of publication: Isostructurality in the Guest Free Forms and in the Clathrates of 1,3,5-Triethyl-2,4,6-tris(4-halophenoxy)methylbenzenes
• Authors of publication: Bhattacharya, Suman; Saha, Binoy K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 169
• a: 13.1646 ± 0.0008 Å
• b: 9.5578 ± 0.0006 Å
• c: 28.023 ± 0.002 Å
• α: 90°
• β: 91.074 ± 0.006°
• γ: 90°
• Cell volume: 3525.4 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.1701
• Residual factor for significantly intense reflections: 0.1298
• Weighted residual factors for significantly intense reflections: 0.289
• Weighted residual factors for all reflections included in the refinement: 0.3095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No