Information card for entry 7226996

Structure parameters

• Formula: C26 H30 Br2 N2 O2 S2
• Calculated formula: C26 H30 Br2 N2 O2 S2
• SMILES: BrCCCCCCN1C(c2cccs2)=C2C(=O)N(C(c3cccs3)=C2C1=O)CCCCCCBr
• Title of publication: Solid state supramolecular structure of diketopyrrolopyrrole chromophores: correlating stacking geometry with visible light absorption
• Authors of publication: Pop, Flavia; Lewis, William; Amabilino, David B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 46
• Pages of publication: 8933
• a: 15.855 ± 0.0002 Å
• b: 5.37336 ± 0.00005 Å
• c: 16.575 ± 0.0002 Å
• α: 90°
• β: 112.663 ± 0.0015°
• γ: 90°
• Cell volume: 1303.07 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0254
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No