Information card for entry 7039940

Structure parameters

• Formula: C50 H42 P4 S6 Zn
• Calculated formula: C50 H42 P4 S6 Zn
• SMILES: c1ccccc1P(=[S]1)(c2ccccc2)C(P(=[S]2)(c3ccccc3)c3ccccc3)S[Zn]1234SC(P(c1ccccc1)(c1ccccc1)=[S]3)P(=[S]4)(c1ccccc1)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: 10.72456 ± 0.00017 Å
• b: 18.326 ± 0.0003 Å
• c: 11.6699 ± 0.0002 Å
• α: 90°
• β: 93.7455 ± 0.0016°
• γ: 90°
• Cell volume: 2288.68 ± 0.07 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 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: 0.0654
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No