Information card for entry 4121853

Structure parameters

• Formula: C22 H22 N3 O
• Calculated formula: C22 H22 N3 O
• SMILES: O=[N]1C(c2c(ccc(c2C1(C)C)c1ccncc1)c1ccncc1)(C)C
• Title of publication: A crystalline porous coordination polymer decorated with nitroxyl radicals catalyzes aerobic oxidation of alcohols.
• Authors of publication: Li, Liangchun; Matsuda, Ryotaro; Tanaka, Iku; Sato, Hiroshi; Kanoo, Prakash; Jeon, Hyung Joon; Foo, Maw Lin; Wakamiya, Atsushi; Murata, Yasujiro; Kitagawa, Susumu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 21
• Pages of publication: 7543 - 7546
• a: 21.125 ± 0.003 Å
• b: 8.114 ± 0.0012 Å
• c: 10.7158 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1836.8 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No