Information card for entry 4068155

Structure parameters

• Formula: C6 H6 Cl2 N2
• Calculated formula: C6 H6 Cl2 N2
• SMILES: ClCc1ccc(CCl)nn1
• Title of publication: 1,10-Phenanthroline Analogue Pyridazine-Based N-Heterocyclic Carbene Ligands
• Authors of publication: Gierz, Verena; Maichle-Mössmer, Cäcilia; Kunz, Doris
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 739
• a: 9.0174 ± 0.0002 Å
• b: 10.0868 ± 0.0002 Å
• c: 8.9113 ± 0.0002 Å
• α: 90°
• β: 113.527 ± 0.001°
• γ: 90°
• Cell volume: 743.16 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0369
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No