Information card for entry 2018193

Structure parameters

• Chemical name: 2,2'-(ethane-1,2-diyl)bis[2-(5-bromothiophen-2-yl)-1,3-dioxolane]
• Formula: C16 H16 Br2 O4 S2
• Calculated formula: C16 H16 Br2 O4 S2
• SMILES: Brc1ccc(s1)C1(CCC2(OCCO2)c2ccc(s2)Br)OCCO1
• Title of publication: 2,2'-(Ethane-1,2-diyl)bis[2-(5-bromothiophen-2-yl)-1,3-dioxolane] at 100K refined using a multipolar atom model
• Authors of publication: Ahmed, Maqsood; Noureen, Sajida; Gros, Philippe C.; Guillot, Benoit; Jelsch, Christian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o329 - o333
• a: 19.255 ± 0.001 Å
• b: 5.7804 ± 0.0004 Å
• c: 16.9328 ± 0.0006 Å
• α: 90°
• β: 112.845 ± 0.004°
• γ: 90°
• Cell volume: 1736.81 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0219
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes