Information card for entry 1553627

Structure parameters

• Formula: C35 H18 Fe O4
• Calculated formula: C35 H18 Fe O4
• SMILES: [Fe]12([O]3[C@@H]4[C]52=[C]21[C@H]3C1=C4c3c(cccc3)C(=C(c3c2cccc3)c2c5cccc2)c2c1cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: From tetrabenzoheptafulvalene to sp2 carbon nano-rings
• Authors of publication: Cheung, Kwan Yin; Yang, Shuaijun; Miao, Qian
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 699
• a: 8.8576 ± 0.0007 Å
• b: 9.515 ± 0.0007 Å
• c: 15.8743 ± 0.0012 Å
• α: 79.571 ± 0.002°
• β: 74.479 ± 0.002°
• γ: 86.413 ± 0.002°
• Cell volume: 1267.66 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No