Information card for entry 7700448

Structure parameters

• Formula: C8 H7 Cl N6
• Calculated formula: C8 H7 Cl N6
• Title of publication: Versatile coordination behaviour of the chloro-tetrazine-picolylamine ligand: mixed-valence binuclear Cu(i)/Cu(ii) complexes.
• Authors of publication: Stetsiuk, Oleh; Petrusenko, Svitlana R.; Sorace, Lorenzo; Lupan, Alexandru; Attia, Amr A. A.; Kokozay, Vladimir N.; El-Ghayoury, Abdelkrim; Avarvari, Narcis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 31
• Pages of publication: 11966 - 11977
• a: 4.1825 ± 0.0005 Å
• b: 23.824 ± 0.002 Å
• c: 9.9296 ± 0.0009 Å
• α: 90°
• β: 97.827 ± 0.01°
• γ: 90°
• Cell volume: 980.21 ± 0.17 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No