Information card for entry 4344593

Structure parameters

• Formula: C35 H48 Cl2 N4 Ni O
• Calculated formula: C35 H48 Cl2 N4 Ni O
• SMILES: [Ni]123Nc4c(N1c1c(N3c3c(N2)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(Cl)c(Cl)c1)cc(cc4C(C)(C)C)C(C)(C)C.OC
• Title of publication: Geometric and Electronic Structures of Nickel(II) Complexes of Redox Noninnocent Tetradentate Phenylenediamine Ligands.
• Authors of publication: Ciccione, Jérémie; Leconte, Nicolas; Luneau, Dominique; Philouze, Christian; Thomas, Fabrice
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 649 - 665
• a: 32.676 ± 0.007 Å
• b: 9.2348 ± 0.0018 Å
• c: 26.252 ± 0.005 Å
• α: 90°
• β: 117.3 ± 0.03°
• γ: 90°
• Cell volume: 7039 ± 3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No