Information card for entry 7204582

Structure parameters

• Common name: 4-(1'-pyrrolyl)phenylNN
• Formula: C17 H20 N3 O2
• Calculated formula: C17 H20 N3 O2
• SMILES: O=[N]1C(=N(=O)C(C1(C)C)(C)C)c1ccc(n2cccc2)cc1
• 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: 12.284 ± 0.004 Å
• b: 12.657 ± 0.005 Å
• c: 10.953 ± 0.004 Å
• α: 90°
• β: 111.72 ± 0.02°
• γ: 90°
• Cell volume: 1582.1 ± 1 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1775
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No