Information card for entry 7047797

Structure parameters

• Formula: C42 H42 Cl2 N10 Ni O4 S4
• Calculated formula: C42 H42 Cl2 N10 Ni O4 S4
• Title of publication: A novel bis-1,2,4-benzothiadiazine pincer ligand: synthesis, characterization and first row transition metal complexes.
• Authors of publication: Pringouri, Konstantina; Anwar, Muhammad U.; Mansour, Liz; Doupnik, Nathan; Beldjoudi, Yassine; Gavey, Emma L.; Pilkington, Melanie; Rawson, Jeremy M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 44
• Pages of publication: 15725 - 15736
• a: 11.157 ± 0.0008 Å
• b: 11.277 ± 0.0009 Å
• c: 18.8943 ± 0.0013 Å
• α: 75.071 ± 0.003°
• β: 82.746 ± 0.003°
• γ: 89.138 ± 0.003°
• Cell volume: 2278.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.98 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No