Information card for entry 1571735

Structure parameters

• Formula: C30 H36 Br2 N2 O4
• Calculated formula: C30 H36 Br2 N2 O4
• SMILES: Brc1c2c3c4c(c1)C(=O)N(C(=O)c4c(Br)cc3C(=O)N(C2=O)C[C@H](CC)CCCC)C[C@@H](CC)CCCC
• Title of publication: Engineered solid-state aggregates in brickwork stacks of n-type organic semiconductors: a way to achieve high electron mobility.
• Authors of publication: Giri, Indrajit; Chhetri, Shant; John P, Jesslyn; Mondal, Madalasa; Dey, Arka Bikash; Vijayaraghavan, Ratheesh K.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 25
• Pages of publication: 9630 - 9640
• a: 5.1363 ± 0.0001 Å
• b: 7.0488 ± 0.0002 Å
• c: 20.63 ± 0.0006 Å
• α: 87.499 ± 0.002°
• β: 87.373 ± 0.002°
• γ: 75.469 ± 0.002°
• Cell volume: 721.85 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No