Information card for entry 7129716

Structure parameters

• Chemical name: (+)-(2aS,4aS,6aS)-hexahydro-1,3,5-triazacyclopenta[cd]pentalene-2,4,6(1H)-trione
• Formula: C7 H8.5 N3.5 O3
• Calculated formula: C8 H8.5 N3.5 O3
• SMILES: C1(=O)[C@@H]2C3[C@@H](C(=O)N2)NC(=O)[C@H]3N1.CC#N
• Title of publication: The long-awaited synthesis and self-assembly of a small rigid C3 symmetric trilactam
• Authors of publication: Li, Yutang; Strand, Daniel; Grimme, Stefan; Jónsson, Stefán; Wärnmark, Kenneth
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.2416 ± 0.0018 Å
• b: 9.0837 ± 0.0012 Å
• c: 10.5564 ± 0.0016 Å
• α: 90°
• β: 117.25 ± 0.02°
• γ: 90°
• Cell volume: 873.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2775
• Weighted residual factors for all reflections included in the refinement: 0.2944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No