Information card for entry 4035597

Structure parameters

• Formula: C18 H17 Cl2 N5 Ni O2.5
• Calculated formula: C18 H17 Cl2 N5 Ni O2.5
• SMILES: c1(ccccc1)[N]1=Nc2cccc3[n]2[Ni]1([N](=N3)c1ccccc1)([OH]C)(Cl)Cl.O.O
• Title of publication: Ligand Redox-Controlled Tandem Synthesis of Azines from Aromatic Alcohols and Hydrazine in Air: One-Pot Synthesis of Phthalazine.
• Authors of publication: Chakraborty, Mou; Sengupta, Debabrata; Saha, Tanushri; Goswami, Sreebrata
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 7771 - 7778
• a: 28.39 ± 0.02 Å
• b: 8.148 ± 0.007 Å
• c: 20.029 ± 0.016 Å
• α: 90°
• β: 100.78 ± 0.03°
• γ: 90°
• Cell volume: 4551 ± 6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.266
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No