Information card for entry 4039021

Structure parameters

• Chemical name: 4,6-diaminobenzene-1,3-diaminium 2,5-diaminobenzene-1,4-diaminium dichloride
• Formula: C6 H12 Cl2 N4
• Calculated formula: C6 H12 Cl2 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: 9.4236 ± 0.0006 Å
• b: 14.5883 ± 0.001 Å
• c: 9.7872 ± 0.0007 Å
• α: 90°
• β: 94.083 ± 0.003°
• γ: 90°
• Cell volume: 1342.07 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes