Information card for entry 7039938

Structure parameters

• Formula: C64 H58 Ni P4 S6
• Calculated formula: C64 H58 Ni P4 S6
• SMILES: S1[Ni]234([S]=P(c5ccccc5)(c5ccccc5)C1P(c1ccccc1)(=[S]2)c1ccccc1)[S]=P(c1ccccc1)(c1ccccc1)C(P(=[S]3)(c1ccccc1)c1ccccc1)S4.c1(ccccc1)C.c1(ccccc1)C
• 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: 11.06 ± 0.0003 Å
• b: 15.706 ± 0.0004 Å
• c: 16.866 ± 0.0004 Å
• α: 90°
• β: 106.262 ± 0.001°
• γ: 90°
• Cell volume: 2812.55 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No