Information card for entry 7013312

Structure parameters

• Formula: C22 H24 Fe2 Ni O2 P2 S4
• Calculated formula: C22 H24 Fe2 Ni O2 P2 S4
• SMILES: [c]12([cH]3[cH]4[Fe]5678913([cH]1[cH]8[cH]7[cH]6[cH]51)[cH]2[cH]49)P1(=[S][Ni]2(S1)[S]=P(S2)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]6[cH]7[cH]8[cH]12)OC)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: 6.8818 ± 0.0016 Å
• b: 16.902 ± 0.004 Å
• c: 10.762 ± 0.003 Å
• α: 90°
• β: 95.415 ± 0.005°
• γ: 90°
• Cell volume: 1246.2 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No