Information card for entry 7119572

Structure parameters

• Formula: C15 H12 N4
• Calculated formula: C15 H12 N4
• SMILES: n1ccccc1Cn1c2n(c3ccccc3n2)cc1
• Title of publication: A catalytic intramolecular nitrene insertion into a copper(i)-N-heterocyclic carbene bond yielding fused nitrogen heterocycles.
• Authors of publication: Fauché, Kévin; Nauton, Lionel; Jouffret, Laurent; Cisnetti, Federico; Gautier, Arnaud
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 2402 - 2405
• a: 5.8271 ± 0.0007 Å
• b: 12.4492 ± 0.0014 Å
• c: 16.779 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1217.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No