Information card for entry 2240023

Structure parameters

• Chemical name: 1,3-Bis(4-hexyl-5-iodothiophen-2-yl)-4,5,6,7-tetrahydro-2-benzothiophene
• Formula: C28 H36 I2 S3
• Calculated formula: C28 H36 I2 S3
• Title of publication: Crystal structure of 1,3-bis(4-hexyl-5-iodothiophen-2-yl)-4,5,6,7-tetrahydro-2-benzothiophene
• Authors of publication: Linshoeft, Julian; Näther, Christian; Staubitz, Anne
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1133 - o1134
• a: 13.4491 ± 0.0004 Å
• b: 14.9488 ± 0.0005 Å
• c: 16.126 ± 0.0005 Å
• α: 73.387 ± 0.002°
• β: 71.208 ± 0.002°
• γ: 77.794 ± 0.003°
• Cell volume: 2915.6 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes