Information card for entry 1502416

Structure parameters

• Common name: bis(TTF)allene
• Formula: C41.5 H35.5 S12
• Calculated formula: C41.5 H33.5 S12
• Title of publication: Tetrathiafulvalenylallene: a new class of donor molecules having strong chiroptical properties in neutral and doped states.
• Authors of publication: Hasegawa, Masashi; Sone, Yasuto; Iwata, Seiya; Matsuzawa, Hideyo; Mazaki, Yasuhiro
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4688 - 4691
• a: 9.9898 ± 0.0007 Å
• b: 14.5484 ± 0.001 Å
• c: 15.5784 ± 0.001 Å
• α: 93.462 ± 0.001°
• β: 94.603 ± 0.001°
• γ: 101.437 ± 0.001°
• Cell volume: 2205.2 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No