Information card for entry 7013314

Structure parameters

• Formula: C32 H34 Fe2 N2 Ni O2 P2 S4
• Calculated formula: C32 H34 Fe2 N2 Ni O2 P2 S4
• SMILES: [Ni]12([S]=P(S1)([c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)OC)([S]=P(S2)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)OC)([n]1ccccc1)[n]1ccccc1
• 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: 10.228 ± 0.004 Å
• b: 17.911 ± 0.006 Å
• c: 20.774 ± 0.008 Å
• α: 67.057 ± 0.007°
• β: 81.897 ± 0.008°
• γ: 81.189 ± 0.007°
• Cell volume: 3449 ± 2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 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: 0.4242
• Residual factor for significantly intense reflections: 0.2472
• Weighted residual factors for significantly intense reflections: 0.4585
• Weighted residual factors for all reflections included in the refinement: 0.5366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No