Information card for entry 1564744

Structure parameters

• Formula: C36 H29 N3 Ni P2 S2
• Calculated formula: C36 H29 N3 Ni P2 S2
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)[P](N([C@@H](C)c1ccccc1)[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: 11.8811 ± 0.0005 Å
• b: 12.9777 ± 0.0003 Å
• c: 21.7852 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3359.05 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0543
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No