Information card for entry 7035964

Structure parameters

• Formula: C28 H26 Fe2 I6 O2
• Calculated formula: C28 H26 Fe2 I6 O2
• SMILES: COc1cc([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)c(cc1OC)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.I[I-]I.I[I-]I
• 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: 12.4059 ± 0.0003 Å
• b: 14.7753 ± 0.0003 Å
• c: 18.8792 ± 0.0004 Å
• α: 90°
• β: 102.644 ± 0.0007°
• γ: 90°
• Cell volume: 3376.65 ± 0.13 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No