Information card for entry 1564742

Structure parameters

• Formula: C32 H29 N3 Ni O P2 S2
• Calculated formula: C32 H29 N3 Ni O P2 S2
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)[P](N(CCCOC)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Neutral heteroleptic nickel complexes incorporating maleonitriledithiolate and bis(diphenylphosphanyl)amine as robust molecular electrocatalysts for hydrogen evolution
• Authors of publication: Mou, Wen-Yu; Li, Tao; Xie, Bin; Zhang, Dong-Liang; Lai, Chuan; Deng, Cheng-Long; Cao, Jia-Xi; Bai, Xiao-Xue; Liu, Xiao-Qiang
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 507
• Pages of publication: 119587
• a: 10.1362 ± 0.0008 Å
• b: 14.394 ± 0.0012 Å
• c: 21.3439 ± 0.0016 Å
• α: 90°
• β: 101.155 ± 0.001°
• γ: 90°
• Cell volume: 3055.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No