Information card for entry 4514693

Structure parameters

• Formula: C24 H46 N6 Ni O6
• Calculated formula: C24 H46 N6 Ni O6
• SMILES: [Ni]123N(c4c(N2C(=O)C(=O)N1C)cc(c(c4)C)C)C(=O)C(=O)N3C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.OC.OC
• Title of publication: Can Ni Complexes Behave as Molecular Water Oxidation Catalysts?
• Authors of publication: Garrido-Barros, Pablo; Grau, Sergi; Drouet, Samuel; Benet-Buchholz, Jordi; Gimbert-Suriñach, Carolina; Llobet, Antoni
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 3936
• a: 8.7123 ± 0.0006 Å
• b: 16.0813 ± 0.0012 Å
• c: 20.4271 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2861.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No