Information card for entry 7107889

Structure parameters

• Formula: C15 H13 N3 O
• Calculated formula: C15 H13 N3 O
• SMILES: c1(ccccc1)N1C(=O)C(c2ccccc2)=N(C)=N1
• Title of publication: Mesoionic oxides: facile access from triazolium salts or triazolylidene copper precursors, and catalytic relevance
• Authors of publication: Ana Petronilho; Helge Muller-Bunz; Martin Albrecht
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6499
• a: 13.9056 ± 0.0006 Å
• b: 7.3192 ± 0.0003 Å
• c: 13.5734 ± 0.0006 Å
• α: 90°
• β: 117.911 ± 0.006°
• γ: 90°
• Cell volume: 1220.77 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No