Information card for entry 7152003

Structure parameters

• Formula: C19 H18 Br2 O2 S2 Se
• Calculated formula: C19 H18 Br2 O2 S2 Se
• SMILES: [se]1c(c2sc(Br)cc2)c2CC(Cc2c1c1sc(Br)cc1)(COC)COC
• Title of publication: Cyclopenta[c]selenophene based cooligomers and their polymers: comparative study with thiophene analogues.
• Authors of publication: Das, Soumyajit; Bedi, Anjan; Krishna, G. Rama; Reddy, C. Malla; Zade, Sanjio S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 6963 - 6972
• a: 5.7974 ± 0.0007 Å
• b: 17.042 ± 0.002 Å
• c: 41.927 ± 0.005 Å
• α: 90°
• β: 90.92 ± 0.005°
• γ: 90°
• Cell volume: 4141.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No