Information card for entry 7129227

Structure parameters

• Formula: C17 H15 N O3
• Calculated formula: C17 H15 N O3
• SMILES: O=C1N(C(=O)[C@H]2[C@H]3C(=C[C@@H]([C@@H]12)C3)C(=O)c1ccccc1)C.O=C1N(C(=O)[C@@H]2[C@@H]3C(=C[C@H]([C@H]12)C3)C(=O)c1ccccc1)C
• Title of publication: Unexpected Diels-Alder reaction of [60]fullerene with electron-deficient ferrocenes as cyclopentadiene surrogates
• Authors of publication: Wang, Guan-Wu; Liu, Zhan; Yin, Zheng-Chun; Lu, Wen-Qiang; Zhou, Dian-Bing
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 12.19847 ± 0.00017 Å
• b: 8.86563 ± 0.00012 Å
• c: 25.6419 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2773.1 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No