Information card for entry 7703764

Structure parameters

• Formula: C30 H29 Cl3 N2 Ni O4
• Calculated formula: C30 H29 Cl3 N2 Ni O4
• SMILES: [Ni](Cl)(Cl)(Cl)[n]1c(cccc1)CC[n+]1c2c(c(c3c(OC)cccc3OC)c3c(OC)cccc13)c(OC)ccc2
• Title of publication: Tunable carbocation-based redox active ambiphilic ligands: synthesis, coordination and characterization.
• Authors of publication: Mei, Liangyong; Veleta, José M; Bloch, Jan; Goodman, Hannah J.; Pierce-Navarro, Dominic; Villalobos, Alejandro; Gianetti, Thomas L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 45
• Pages of publication: 16095 - 16105
• a: 8.6529 ± 0.0003 Å
• b: 12.5362 ± 0.0004 Å
• c: 13.2372 ± 0.0005 Å
• α: 83.92 ± 0.003°
• β: 74.506 ± 0.003°
• γ: 84.865 ± 0.003°
• Cell volume: 1373.12 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0568
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No