Information card for entry 4075885

Structure parameters

• Formula: C15 H14 N4 O2
• Calculated formula: C15 H14 N4 O2
• SMILES: O=N(=O)c1ccc(N2N=NC[C@@]2(c2ccccc2)C)cc1
• Title of publication: Origin of the Deactivation in Styrene Aziridination by Aryl Azides, Catalyzed by Ruthenium Porphyrin Complexes. Structural Characterization of a Δ2-1,2,3-Triazoline RuII(TPP)CO Complex
• Authors of publication: Fantauzzi, Simone; Gallo, Emma; Caselli, Alessandro; Ragaini, Fabio; Macchi, Piero; Casati, Nicola; Cenini, Sergio
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 4710
• a: 7.1237 ± 0.0004 Å
• b: 11.3329 ± 0.0006 Å
• c: 17.3278 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1398.91 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No