Information card for entry 4065489

Structure parameters

• Formula: C18 H16 N6
• Calculated formula: C18 H16 N6
• SMILES: N1(N=N(=C([C]1)C1=N(=NN([C]1)c1ccccc1)C)C)c1ccccc1
• Title of publication: Bis(1,2,3-triazol-5-ylidenes) (i-bitz) as Stable 1,4-Bidentate Ligands Based on Mesoionic Carbenes (MICs).
• Authors of publication: Guisado-Barrios, Gregorio; Bouffard, Jean; Donnadieu, Bruno; Bertrand, Guy
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 6017 - 6021
• a: 10.708 ± 0.003 Å
• b: 10.536 ± 0.003 Å
• c: 14.436 ± 0.004 Å
• α: 90°
• β: 106.32 ± 0.003°
• γ: 90°
• Cell volume: 1563 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No