Information card for entry 7109331

Structure parameters

• Common name: Compound X
• Formula: C55.5 H39 F10 N4 O2.5 Pb Pt2 S2
• Calculated formula: C54 H36 F10 N4 O2 Pb Pt2 S2
• SMILES: [Pb]([n]1ccccc1S[Pt]1([n]2cccc3ccc4cccc1c4c23)c1c(c(c(c(c1F)F)F)F)F)[n]1ccccc1S[Pt]1([n]2cccc3ccc4cccc1c4c23)c1c(c(c(c(c1F)F)F)F)F.O=C(C)C.O=C(C)C
• Title of publication: Solvent-induced lone pair activity tuning and vapoluminescence in a Pt2Pb cluster
• Authors of publication: Jesus R. Berenguer; Elena Lalinde; Antonio Martin; M. Teresa Moreno; Santiago Ruiz; Sergio Sanchez; Hamid R. Shahsavari
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5067
• a: 10.7618 ± 0.0003 Å
• b: 13.8101 ± 0.0005 Å
• c: 19.2886 ± 0.0007 Å
• α: 106.702 ± 0.001°
• β: 95.471 ± 0.002°
• γ: 98.767 ± 0.002°
• Cell volume: 2684.2 ± 0.16 ų
• Cell temperature: 193 ± 1 K
• Ambient diffraction temperature: 193 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No