Information card for entry 1546373

Structure parameters

• Formula: C34 H31 N4 O3
• Calculated formula: C34 H31 N4 O3
• SMILES: o1c(nnc1c1ccc(C(=O)NC2CC([N](=O)C(C)(C2)C)(C)C)cc1)c1ccc2ccc3cccc4c3c2c1cc4
• Title of publication: Synthesis of novel profluorescent nitroxides as dual luminescent-paramagnetic active probes
• Authors of publication: Coman, Anca G.; Paraschivescu, Codruta C.; Paun, Anca; Diac, Andreea; Hădade, Niculina D.; Jouffret, Laurent; Gautier, Arnaud; Matache, Mihaela; Ionita, Petre
• Journal of publication: New Journal of Chemistry
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 7472 - 7480
• a: 7.99 ± 0.003 Å
• b: 12.475 ± 0.004 Å
• c: 14.539 ± 0.005 Å
• α: 94.821 ± 0.01°
• β: 94.404 ± 0.009°
• γ: 108.372 ± 0.009°
• Cell volume: 1362.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No