Information card for entry 7013315

Structure parameters

• Formula: C22 H24 Fe2 O2 P2 Pd S4
• Calculated formula: C22 H24 Fe2 O2 P2 Pd S4
• SMILES: [Pd]12([S]=P([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]%10[cH]9[cH]8[cH]34)(S1)OC)[S]=P([c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]9[cH]8[cH]7[cH]13)(S2)OC
• Title of publication: Synthesis and structure of [Fc(RO)PS2]? complexes
• Authors of publication: Gray, Ian P.; Milton, Heather L.; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 17
• Pages of publication: 3450
• a: 6.9328 ± 0.0015 Å
• b: 17.093 ± 0.004 Å
• c: 10.767 ± 0.002 Å
• α: 90°
• β: 95.283 ± 0.004°
• γ: 90°
• Cell volume: 1270.5 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• 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: 0.0238
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No