Information card for entry 4022143

Structure parameters

• Formula: C14 H17 N2 O
• Calculated formula: C14 H17 N2 O
• SMILES: O=[N](C(C)(C)C)c1ccc(n2cccc2)cc1
• Title of publication: Crystallography and Magnetism of Two 1-(4-Nitroxylphenyl)pyrroles
• Authors of publication: Zeynep Delen; Paul M. Lahti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9341 - 9347
• a: 27.3232 ± 0.0012 Å
• b: 5.8054 ± 0.0002 Å
• c: 7.9936 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1267.96 ± 0.09 ų
• Cell temperature: 298 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 all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No