Information card for entry 4079804

Structure parameters

• Formula: C101.36 H87.69 Cl6.39 Fe6 Ga2 N3 O13.56
• Calculated formula: C101.355 H70 Cl6.393 Fe6 Ga2 N3 O13.556
• SMILES: [Ga]12345OC(=CC(=[O]1)c1cc(cnc1)C1=[O][Ga]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]%15[cH]%14[cH]%13[cH]%121)([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]%11[cH]%12[cH]%13[cH]%142)cnc1)C=C(O6)[c]12[cH]3[Fe]689%10%11%121([cH]2[cH]6[cH]38)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)[O]=C(c1cc(C(=[O]5)C=C(O4)[c]23[Fe]45689%10%11([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]%11[cH]%10[cH]9[cH]82)cnc1)C=C(O7)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91.C(Cl)(Cl)Cl.CCOCC.CCOCC.C(Cl)(Cl)Cl
• 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: 68.226 ± 0.005 Å
• b: 68.226 ± 0.005 Å
• c: 12.7521 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 51406 ± 9 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: 0.1363
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No