Information card for entry 7054415

Structure parameters

• Formula: C13 H15 Br2 N2 O2
• Calculated formula: C13 H15 Br2 N2 O2
• SMILES: Brc1ccc(C2=N(=O)C(C([N]2=O)(C)C)(C)C)cc1Br
• 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: 7.3552 ± 0.0005 Å
• b: 18.8781 ± 0.0008 Å
• c: 21.2531 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2951 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7054276
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No