Information card for entry 2006562

Structure parameters

• Formula: C46 H70 N4 O12
• Calculated formula: C46 H70 N4 O12
• SMILES: O=C(c1cc(C(OC2CC(C)(C)[N](C(C2)(C)C)=O)=O)c(cc1C(OC1CC(C)(C)[N](C(C1)(C)C)=O)=O)C(OC1CC(C)(C)[N](C(C1)(C)C)=O)=O)OC1CC(C)(C)[N](C(C1)(C)C)=O
• Title of publication: A Nitroxide Tetraradical Exhibiting Ferromagnetic Coupling
• Authors of publication: Griesar, Klaus; Haase, Wolfgang; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1488 - 1490
• a: 11.799 ± 0.002 Å
• b: 8.155 ± 0.002 Å
• c: 25.063 ± 0.003 Å
• α: 90°
• β: 91.11 ± 0.01°
• γ: 90°
• Cell volume: 2411.1 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections: 0.1269
• Weighted residual factors for significantly intense reflections: 0.104
• Goodness-of-fit parameter for all reflections: 0.861
• Goodness-of-fit parameter for significantly intense reflections: 0.851
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No