Information card for entry 7039939

Structure parameters

• Formula: C50 H42 Ni P4 S6
• Calculated formula: C50 H42 Ni P4 S6
• SMILES: P(=S)(c1ccccc1)([C@@H]1P(c2ccccc2)(c2ccccc2)=[S][Ni]2([S]=P(c3ccccc3)(c3ccccc3)[C@H](P(=S)(c3ccccc3)c3ccccc3)S2)S1)c1ccccc1
• Title of publication: Synthesis of a labile sulfur-centred ligand, [S(H)C(PPh2S)2](-): structural diversity in lithium(i), zinc(ii) and nickel(ii) complexes.
• Authors of publication: Thirumoorthi, Ramalingam; Chivers, Tristram; Häggman, Susanna; Mansikkamäki, Akseli; Morgan, Ian S.; Tuononen, Heikki M.; Lahtinen, Manu; Konu, Jari
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 32
• Pages of publication: 12691 - 12701
• a: 9.297 ± 0.005 Å
• b: 11.399 ± 0.005 Å
• c: 12.389 ± 0.005 Å
• α: 75.706 ± 0.005°
• β: 83.003 ± 0.005°
• γ: 66.213 ± 0.005°
• Cell volume: 1163.9 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No