Information card for entry 7013317

Structure parameters

• Formula: C44 H48 Fe4 O4 P4 S8 Zn2
• Calculated formula: C44 H48 Fe4 O4 P4 S8 Zn2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)P1(=[S][Zn]2(S1)[S]=P(OC)(S[Zn]1([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]1[cH]7[cH]8[cH]93)(OC)S2)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)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: 21.75 ± 0.006 Å
• b: 10.3711 ± 0.0013 Å
• c: 24.319 ± 0.004 Å
• α: 90°
• β: 96.286 ± 0.007°
• γ: 90°
• Cell volume: 5452.7 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No