Information card for entry 7243120

Structure parameters

• Formula: C60 H53 Cl N4 Ni4 O12
• Calculated formula: C60 H53 Cl N4 Ni4 O12
• SMILES: [Ni]1234[O]5[Ni]6789[N](=Cc%10c%11[O]6[Ni]6%12([O](c%11ccc%10)C)([O]17c1ccc(cc1[N]4=Cc1cccc(OC)c1O3)C)[O]2c1ccc(cc1[N]%12=Cc1c2[O]6[Ni]3(Cl)([O]8c4c([O]3C)cccc4C=[N]9c3cc(ccc53)C)[O](c2ccc1)C)C)c1cc(ccc1O)C
• Title of publication: Synthesis, oligomerization and catalytic studies of a redox-active Ni4-cubane: a detailed mechanistic investigation
• Authors of publication: Kushvaha, Saroj Kumar; Francis, Maria; Kumar, Jayasree; Nag, Ekta; Ravichandran, Prathap; Roy, Sudipta; Chandra Mondal, Kartik
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 37
• Pages of publication: 22849 - 22858
• a: 16.831 ± 0.002 Å
• b: 23.697 ± 0.005 Å
• c: 14.715 ± 0.003 Å
• α: 90°
• β: 92.577 ± 0.008°
• γ: 90°
• Cell volume: 5863.1 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1593
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No