Information card for entry 2018799

Structure parameters

• Chemical name: 1,2-Dibromo-4,5-bis(hexadecyloxy)benzene
• Formula: C38 H68 Br2 O2
• Calculated formula: C38 H68 Br2 O2
• SMILES: Brc1c(Br)cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c1
• Title of publication: Relative influence of noncovalent interactions on the melting points of a homologous series of 1,2-dibromo-4,5-dialkoxybenzenes
• Authors of publication: Fonrouge, Ana; Cecchi, Florencia; Alborés, Pablo; Baggio, Ricardo; Cukiernik, Fabio D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 204 - 208
• a: 50.158 ± 0.005 Å
• b: 8.36 ± 0.003 Å
• c: 9.248 ± 0.003 Å
• α: 90°
• β: 94.136 ± 0.005°
• γ: 90°
• Cell volume: 3867.8 ± 1.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes