Information card for entry 4335757

Structure parameters

• Formula: C70 H53 Fe5 In N4
• Calculated formula: C70 H53 Fe5 In N4
• SMILES: [In]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)[c]14[Fe]5789%10%11%12([cH]1[cH]5[cH]7[cH]48)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)cc2)[c]12[cH]4[Fe]5789%10%111([cH]4[cH]5[cH]27)[cH]1[cH]8[cH]9[cH]%10[cH]%111)cc3)[c]12[cH]3[Fe]45789%101([cH]2[cH]4[cH]35)[cH]1[cH]7[cH]8[cH]9[cH]%101)cc6)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Synthesis, Characterization, and Electron-Transfer Processes in Indium Ferrocenyl-Containing Porphyrins and Their Fullerene Adducts
• Authors of publication: Samantha J. Dammer; Pavlo V. Solntsev; Jared R. Sabin; Victor N. Nemykin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9496 - 9510
• a: 13.7094 ± 0.0006 Å
• b: 14.5527 ± 0.0009 Å
• c: 15.818 ± 0.0011 Å
• α: 69.953 ± 0.005°
• β: 76.118 ± 0.005°
• γ: 63.423 ± 0.005°
• Cell volume: 2637.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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 all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No