Information card for entry 4502797

Structure parameters

• Common name: 1Br
• Chemical name: 1,3,5-triethyl-2,4,6-tris(4-bromophenoxy)methylbenzene
• Formula: C33 H33 Br3 O3
• Calculated formula: C33 H33 Br3 O3
• SMILES: Brc1ccc(OCc2c(c(COc3ccc(Br)cc3)c(c(COc3ccc(Br)cc3)c2CC)CC)CC)cc1
• 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: 19.174 ± 0.0006 Å
• b: 13.3687 ± 0.0004 Å
• c: 25.1912 ± 0.0009 Å
• α: 90°
• β: 109.733 ± 0.004°
• γ: 90°
• Cell volume: 6078.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1381
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No