Information card for entry 7035965

Structure parameters

• Formula: C18 H18 Fe I3 O2
• Calculated formula: C18 H18 Fe I3 O2
• SMILES: I[I-]I.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1cc(OC)c(OC)cc1)[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: 9.87557 ± 0.00018 Å
• b: 10.3246 ± 0.00019 Å
• c: 10.3781 ± 0.0002 Å
• α: 84.8912 ± 0.0007°
• β: 79.7892 ± 0.0007°
• γ: 88.302 ± 0.0007°
• Cell volume: 1037.17 ± 0.03 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No