Information card for entry 7054417

Structure parameters

• Formula: C14 H15 Br N3 O2
• Calculated formula: C14 H15 Br N3 O2
• SMILES: O=[N]1C(C(N(=O)=C1c1ccc(c(c1)Br)C#N)(C)C)(C)C
• Title of publication: Nitronyl and imino nitroxide free radicals as precursors of magnetic phthalocyanine and porphyrin building blocks
• Authors of publication: Önal, Emel; Yerli, Yusuf; Cosut, Bunyemin; Pilet, Guillaume; Ahsen, Vefa; Luneau, Dominique; Hirel, Catherine
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 9
• Pages of publication: 4440
• a: 7.4256 ± 0.001 Å
• b: 16.678 ± 0.003 Å
• c: 11.512 ± 0.002 Å
• α: 90°
• β: 101.259 ± 0.003°
• γ: 90°
• Cell volume: 1398.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7054278
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No