Information card for entry 7059786

Structure parameters

• Formula: C36 H38 N8 Ni O13 Se2
• Calculated formula: C36 H24 N8 Ni O6 Se2
• Title of publication: Formation of metal-radical species upon reduction of late transition metal complexes with heteroleptic ligands: an experimental and theoretical study
• Authors of publication: Malček, Michal; Kožíšková, Júlia; Herich, Peter; Rapta, Peter; Stepanenko, Iryna; Arion, Vladimir B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 30
• Pages of publication: 13195 - 13206
• a: 7.35306 ± 0.00019 Å
• b: 23.685 ± 0.0005 Å
• c: 22.9755 ± 0.0008 Å
• α: 90°
• β: 93.681 ± 0.003°
• γ: 90°
• Cell volume: 3993.09 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No