Information card for entry 4026883

Structure parameters

• Formula: C33 H22 Fe N2 O4
• Calculated formula: C33 H22 Fe N2 O4
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)Oc1c(cc(cc1C#Cc1ccncc1)C(=O)OC)C#Cc1ccncc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Design and Construction of Endo-Functionalized Multiferrocenyl Hexagons via Coordination-Driven Self-Assembly and Their Electrochemistry
• Authors of publication: Li-Jun Chen; Quan-Jie Li; Jiuming He; Hongwei Tan; Zeper Abliz; Hai-Bo Yang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1148 - 1153
• a: 25.4291 ± 0.0008 Å
• b: 10.2386 ± 0.0003 Å
• c: 20.0586 ± 0.0007 Å
• α: 90°
• β: 91.039 ± 0.001°
• γ: 90°
• Cell volume: 5221.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No