Information card for entry 2211309

Structure parameters

• Chemical name: 2,2'-(Ethane-1,2-diyl)bis(2H-indazole)
• Formula: C16 H14 N4
• Calculated formula: C16 H14 N4
• SMILES: c1ccc2c(c1)nn(c2)CCn1cc2c(n1)cccc2
• Title of publication: 2,2'-(Ethane-1,2-diyl)bis(2<i>H</i>-indazole)
• Authors of publication: Rodríguez de Barbarín, Cecilia; Nájera, Blanca; Elizondo, Perla; Cerda, Patricia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5423 - o5424
• a: 9.8781 ± 0.0008 Å
• b: 6.9451 ± 0.0005 Å
• c: 19.2655 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1321.7 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes