Information card for entry 2200104

Structure parameters

• Formula: C28 H16 Cl12 N6
• Calculated formula: C28 H16 Cl12 N6
• SMILES: n1c2c(nc3c1cccc3)c1nc3ccccc3nc1c1nc3ccccc3nc21.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: 1,6,7,12,13,18-Hexaazatrinaphthylene tetrachloroform solvate
• Authors of publication: Alfonso, Montserrat; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: o242 - o244
• a: 15.117 ± 0.0013 Å
• b: 11.6285 ± 0.0006 Å
• c: 19.9737 ± 0.0016 Å
• α: 90°
• β: 101.624 ± 0.01°
• γ: 90°
• Cell volume: 3439.1 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1813
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 0.569
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes