Information card for entry 7129717

Structure parameters

• Chemical name: (2aS*,4aS*,6aS*)-hexahydro-1,3,5-triazacyclopenta[cd]pentalene-2,4,6(1H)-trione
• Formula: C7 H4 D3 N3 O3
• Calculated formula: C7 H4 D3 N3 O3
• SMILES: C1(=O)[C@@H]2C3[C@@H](C(=O)N2[2H])N(C(=O)[C@H]3N1[2H])[2H].C1(=O)[C@H]2C3[C@H](C(=O)N2[2H])N(C(=O)[C@@H]3N1[2H])[2H]
• 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: 7.2905 ± 0.0007 Å
• b: 11.3194 ± 0.0009 Å
• c: 9.0781 ± 0.001 Å
• α: 90°
• β: 111.738 ± 0.012°
• γ: 90°
• Cell volume: 695.89 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No