Information card for entry 4079805

Structure parameters

• Formula: C107.61 H103.36 Cl4.33 Fe6 In2 N3 O15.29
• Calculated formula: C107.613 H87.837 Cl4.335 Fe6 In2 N3 O15.292
• SMILES: [In]12345[O]=C([c]67[Fe]89%10%11%12%13%14([cH]6[cH]8[cH]9[cH]7%10)[cH]6[cH]%14[cH]%13[cH]%12[cH]%116)C=C(O1)c1cc(cnc1)C1=[O][In]67(OC(=C1)[c]18[Fe]9%10%11%12%13%14%15([cH]1[cH]9[cH]%10[cH]8%11)[cH]1[cH]%12[cH]%13[cH]%14[cH]%151)([O]=C(c1cc(C(=[O]3)C=C(O2)[c]23[Fe]89%10%11%12%13%14([cH]2[cH]8[cH]9[cH]3%10)[cH]2[cH]%14[cH]%13[cH]%12[cH]%112)cnc1)C=C(O6)[c]12[Fe]3689%10%11%12([cH]1[cH]3[cH]6[cH]28)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)OC(=CC(=[O]7)[c]12[Fe]36789%10%11([cH]1[cH]3[cH]6[cH]27)[cH]1[cH]%11[cH]%10[cH]9[cH]81)c1cc(C(=[O]5)C=C(O4)[c]23[cH]4[Fe]56789%102([cH]3[cH]5[cH]46)[cH]2[cH]%10[cH]9[cH]8[cH]72)cnc1.O(CC)CC.O(CC)CC.C(Cl)(Cl)Cl.CCOCC.CCOCC
• Title of publication: Design, Synthesis, and Structural Characterization of a New Class of Ferrocene-Containing Heterometallic Triple-Stranded Helicates
• Authors of publication: Raja, Muthukrishna; Iyer, Ratnasabapathy G.; Gwengo, Chengeto; Reger, Daniel L.; Pellechia, Perry J.; Smith, Mark D.; Pascui, Andrea E.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 95
• a: 67.44 ± 0.002 Å
• b: 67.44 ± 0.002 Å
• c: 12.8588 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 50648 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No