Information card for entry 4039023

Structure parameters

• Chemical name: 3,6-Diiminocyclohexa-1,4-diene-1,4-diamine
• Formula: C6 H8 N4
• Calculated formula: C6 H8 N4
• Title of publication: Refreshing the Legacy of Rudolf Nietzki: Benzene-1,2,4,5-tetramine and Related Compounds
• Authors of publication: Johann O. E. Sosoe; Cédric Malveau; Thierry Maris; Radu Iftimie; James D. Wuest
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2023
• Journal volume: 88
• Pages of publication: 16302 - 16314
• a: 10.7151 ± 0.001 Å
• b: 7.784 ± 0.0008 Å
• c: 7.291 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 608.12 ± 0.11 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: 0.0676
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes