Information card for entry 2023137

Structure parameters

• Chemical name: 2,9-Diamino-5,6,11,12-tetrahydrodibenzo[a,e][8]annulene
• Formula: C16 H18 N2
• Calculated formula: C16 H18 N2
• SMILES: Nc1cc2c(cc1)CCc1c(CC2)cc(N)cc1
• Title of publication: Synthesis and crystal structure of 2,9-diamino-5,6,11,12-tetrahydrodibenzo[a,e]cyclooctene
• Authors of publication: Valdez, Nichole; Nagel, Eric; Redline, Erica; Rodriguez, Mark; Staiger, Chad; Dugger, Jason; Foster, Jeffrey
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 8.8641 ± 0.0003 Å
• b: 22.0075 ± 0.0006 Å
• c: 6.2771 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1224.52 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No