Information card for entry 2107444

Structure parameters

• Chemical name: 1,4-bis (5-hexyl-2-thienyl) butane-1,4 dione
• Formula: C24 H34 O2 S2
• Calculated formula: C24 H34 O2 S2
• SMILES: C(Cc1ccc(s1)C(=O)CCC(=O)c1ccc(CCCCCC)s1)CCCC
• Title of publication: Experimental and theoretical charge-density analysis of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione: applications of a virtual-atom model
• Authors of publication: Ahmed, Maqsood; Nassour, Ayoub; Noureen, Sajida; Lecomte, Claude; Jelsch, Christian
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 75 - 86
• a: 5.047 ± 0.005 Å
• b: 6.979 ± 0.006 Å
• c: 16.333 ± 0.009 Å
• α: 98.79 ± 0.16°
• β: 93.52 ± 0.15°
• γ: 95.39 ± 0.15°
• Cell volume: 564.3 ± 0.9 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0425
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes