Information card for entry 7715046

Structure parameters

• Formula: C8 H5 Cl2 N3
• Calculated formula: C8 H5 Cl2 N3
• SMILES: C1(c2cc(c(cc2C(N=1)=N)Cl)Cl)N
• Title of publication: Cobalt(III)-containing penta-dentate "helmet"-type phthalogens: synthesis, solid-state structures and their thermal and electrochemical characterization.
• Authors of publication: Al-Shewiki, Rasha K; Weheabby, Saddam; Uhlig, Nell; Korb, Marcus; Pester, Tom; Zahn, Stefan; Grecchi, S.; Mussini, P. R.; Rüffer, Tobias; Lang, Heinrich
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 3836 - 3854
• a: 7.4877 ± 0.0007 Å
• b: 8.2215 ± 0.0006 Å
• c: 14.134 ± 0.0012 Å
• α: 90°
• β: 100.951 ± 0.009°
• γ: 90°
• Cell volume: 854.25 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.042
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No