Information card for entry 7204580

Structure parameters

• Common name: 2-pyrrolylNN
• Formula: C11 H16 N3 O2
• Calculated formula: C11 H16 N3 O2
• SMILES: O=[N]1C(=N(=O)C(C1(C)C)(C)C)c1[nH]ccc1
• Title of publication: Design and preparation of pyrrole-based spin-polarized donors
• Authors of publication: Jotaro Nakazaki; InGwon Chung; Michio M. Matsushita; Tadashi Sugawara; Ryoji Watanabe; Akira Izuoka; Yuzo Kawada
• Journal of publication: J. Mater. Chem.
• Year of publication: 2003
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1011 - 1022
• a: 9.925 ± 0.002 Å
• b: 9.317 ± 0.002 Å
• c: 12.972 ± 0.003 Å
• α: 90°
• β: 107.905 ± 0.004°
• γ: 90°
• Cell volume: 1141.4 ± 0.4 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No