Information card for entry 4328505

Structure parameters

• Formula: C45 H49 Cl8 N3 S
• Calculated formula: C45 H49 Cl8 N3 S
• SMILES: S12[N+](=C(c3n=1c(ccc3)C(=[N+]2c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1ccccc1)c1c(C(C)C)cccc1C(C)C.ClC(Cl)Cl.ClC(Cl)Cl.[Cl-].[Cl-]
• Title of publication: Reactions of Diiminopyridine Ligands with Chalcogen Halides
• Authors of publication: Caleb D. Martin; Paul J. Ragogna
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2947 - 2953
• a: 12.5843 ± 0.0019 Å
• b: 13.324 ± 0.002 Å
• c: 16.054 ± 0.002 Å
• α: 71.556 ± 0.003°
• β: 72.774 ± 0.003°
• γ: 80.973 ± 0.004°
• Cell volume: 2433.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1635
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No