Information card for entry 7039937

Structure parameters

• Formula: C50 H42 Li2 P4 S6
• Calculated formula: C50 H42 Li2 P4 S6
• SMILES: [Li]123[S]=P(c4ccccc4)(C4P(=[S][Li]5([S]14)[S]=P(c1ccccc1)(C(P(=[S]2)(c1ccccc1)c1ccccc1)[S]35)c1ccccc1)(c1ccccc1)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: 10.69567 ± 0.00012 Å
• b: 18.1994 ± 0.00019 Å
• c: 11.90927 ± 0.00011 Å
• α: 90°
• β: 94.0727 ± 0.0009°
• γ: 90°
• Cell volume: 2312.34 ± 0.04 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No