Information card for entry 7035963

Structure parameters

• Formula: C28 H26 Fe2 I3 O2
• Calculated formula: C28 H26 Fe2 I3 O2
• SMILES: I[I-]I.[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1c(cc(OC)c(OC)c1)[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Tuning of intramolecular charge transfer properties and charge distributions in ferrocene-appended catechol derivatives by chemical substitution.
• Authors of publication: Tahara, Keishiro; Akehi, Shogo; Akita, Tetsuhiro; Katao, Shohei; Kikuchi, Jun-Ichi; Tokunaga, Ken
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 33
• Pages of publication: 14635 - 14645
• a: 10.36558 ± 0.00019 Å
• b: 27.558 ± 0.0005 Å
• c: 10.61742 ± 0.00019 Å
• α: 90°
• β: 112.24 ± 0.0007°
• γ: 90°
• Cell volume: 2807.29 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for all reflections included in the refinement: 0.0389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No