Information card for entry 4514694

Structure parameters

• Formula: C21 H44 N6 Ni O9
• Calculated formula: C21 H44 N6 Ni O9
• SMILES: [Ni]123N(c4c(N2C(=O)C(=O)N1C)ccc(OC)c4)C(=O)C(=O)N3C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.O.O.O.O
• 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: 55.552 ± 0.006 Å
• b: 6.2616 ± 0.0008 Å
• c: 15.8906 ± 0.0017 Å
• α: 90°
• β: 100.323 ± 0.003°
• γ: 90°
• Cell volume: 5438 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1021
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No