Information card for entry 4502787

Structure parameters

• Common name: 1I, benzene
• Chemical name: 1,3,5-triethyl-2,4,6-tris(4-iodophenoxy)methylbenzene, benzene
• Formula: C39 H39 I3 O3
• Calculated formula: C39 H39 I3 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: 9.8957 ± 0.0007 Å
• b: 13.5157 ± 0.0012 Å
• c: 14.7007 ± 0.0012 Å
• α: 89.969 ± 0.007°
• β: 73.364 ± 0.007°
• γ: 88.729 ± 0.006°
• Cell volume: 1883.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1319
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.771
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No