Information card for entry 7028282

Structure parameters

• Formula: C36 H45 N2 Ni O3
• Calculated formula: C36 H45 N2 Ni O3
• SMILES: [Ni]123[N](C(=O)c4c(cccc4)N1c1c(c(C(C)(C)C)cc(C(C)(C)C)c1)O3)=Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Effect of ligand substituent on the reactivity of Ni(II) complexes towards oxygen.
• Authors of publication: Ghorai, Samir; Mukherjee, Chandan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 394 - 397
• a: 6.4633 ± 0.0003 Å
• b: 18.9923 ± 0.0009 Å
• c: 27.187 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3337.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No