Information card for entry 7243122

Structure parameters

• Formula: C64 H65 Cl2 N5 Ni4 O14
• Calculated formula: C64 H61 Cl2 N5 Ni4 O14
• SMILES: [Ni]1234([N](c5cc(ccc5[OH]2)C)=Cc2c(O1)c(ccc2)OC)[Cl]1[Ni]25([O]3c3c(cccc3C=[N]2c2c(ccc(c2)C)O5)[O]4C)([Cl]2[Ni]341([N](=Cc1cccc5c1[O]3[Ni]132(Oc2c(C=[N]1c1c(ccc(c1)C)O3)cccc2OC)[O]5C)c1cc(ccc1[OH]4)C)[N]#CC)[OH]C.OC
• 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: 14.07 ± 0.007 Å
• b: 14.216 ± 0.008 Å
• c: 19.039 ± 0.011 Å
• α: 76.64 ± 0.03°
• β: 68.85 ± 0.02°
• γ: 63.449 ± 0.018°
• Cell volume: 3166 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No