Information card for entry 2104000

Structure parameters

• Common name: BMTE
• Chemical name: E-1,2-bis(3-methoxy-2-thienyl)ethene
• Formula: C12 H12 O2 S2
• Calculated formula: C12 H12 O2 S2
• SMILES: COc1ccsc1/C=C/c1sccc1OC
• Title of publication: Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal
• Authors of publication: Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: 770 - 778
• a: 7.819 ± 0.001 Å
• b: 11.627 ± 0.001 Å
• c: 13.206 ± 0.001 Å
• α: 90 ± 0.002°
• β: 90 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 1200.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No