Information card for entry 4309534

Structure parameters

• Formula: C50 H46 Cl4 Fe2 N6 O6
• Calculated formula: C50 H46 Cl4 Fe2 N6 O6
• SMILES: [Fe]12345Oc6ccccc6C(=[N]3[N]3[Fe]67(Oc8c(C=3C)cccc8)(Oc3c(C(=[N]6[N]4=C(c4c(O1)cccc4)C)C)cccc3)Oc1c(C(=[N]7[N]5=C(c3c(O2)cccc3)C)C)cccc1)C.ClCCl.ClCCl
• Title of publication: Dinuclear Triple Helicates with Diazine Ligands: X-ray Structural, Electrochemical, and Magnetic Studies
• Authors of publication: Subramanya Gupta Sreerama; Samudranil Pal
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6299 - 6307
• a: 11.931 ± 0.003 Å
• b: 13.555 ± 0.004 Å
• c: 15.319 ± 0.004 Å
• α: 82.267 ± 0.005°
• β: 88.161 ± 0.004°
• γ: 76.548 ± 0.004°
• Cell volume: 2387.6 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1617
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No