Information card for entry 2018798

Structure parameters

• Chemical name: 1,2-Dibromo-4,5-bis(decyloxy)benzene
• Formula: C26 H44 Br2 O2
• Calculated formula: C26 H44 Br2 O2
• SMILES: Brc1c(Br)cc(OCCCCCCCCCC)c(OCCCCCCCCCC)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: 67.0788 ± 0.0015 Å
• b: 4.4717 ± 0.0001 Å
• c: 18.2399 ± 0.0004 Å
• α: 90°
• β: 101.216 ± 0.002°
• γ: 90°
• Cell volume: 5366.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes