Information card for entry 7016861

Structure parameters

• Formula: C18 H27 Cl2 N5 Ni O9
• Calculated formula: C18 H27 Cl2 N5 Ni O9
• SMILES: [Ni]123([n]4ccccc4C[N]1(Cc1[n]2cccc1)CC[N]3(C)C)([N]#CC)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Nickel(ii) complexes of tripodal 4N ligands as catalysts for alkane oxidation using m-CPBA as oxidant: ligand stereoelectronic effects on catalysis.
• Authors of publication: Balamurugan, Mani; Mayilmurugan, Ramasamy; Suresh, Eringathodi; Palaniandavar, Mallayan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 37
• Pages of publication: 9413 - 9424
• a: 15.8006 ± 0.0012 Å
• b: 10.4718 ± 0.0008 Å
• c: 15.1299 ± 0.0011 Å
• α: 90°
• β: 106.942 ± 0.001°
• γ: 90°
• Cell volume: 2394.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0558
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No