Information card for entry 1567840

Structure parameters

• Formula: C8 H40 Ni3 O30 P4
• Calculated formula: C8 H40 Ni3 O30 P4
• SMILES: [Ni]12([OH2])([OH2])([OH2])[O]=P3(O)O[Ni]4(OP(=[O]1)(O)C3(O2)c1ccc(C23P5(O[Ni]([OH2])([OH2])OP2(=[O][Ni]([OH2])([OH2])([O]=5)([OH2])O3)O)O)cc1)([OH2])([OH2])OP1(O)=[O][Ni]2([OH2])([OH2])([OH2])[O]=P(O4)(O)C1(O2)c1ccc(cc1)C12P(O)(=O)O[Ni](OP2(=O)O)([OH2])([OH2])([OH2])O1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Rational design of heterostructural heterometallic phosphonates as highly efficient electrocatalysts for overall water splitting under alkaline conditions
• Authors of publication: Yan, Chong-Chong; Tang, Si-Fu
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 7417 - 7426
• a: 10.6044 ± 0.0004 Å
• b: 10.3561 ± 0.0004 Å
• c: 13.9206 ± 0.0006 Å
• α: 90°
• β: 97.323 ± 0.001°
• γ: 90°
• Cell volume: 1516.29 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No