Information card for entry 4024653

Structure parameters

• Formula: C12 H14 N4
• Calculated formula: C12 H14 N4
• SMILES: c1ccc([nH]1)/N=N/c1ccc(cc1)N(C)C
• Title of publication: Near-Infrared Absorbing Azo Dyes: Synthesis and X-ray Crystallographic and Spectral Characterization of Monoazopyrroles, Bisazopyrroles, and a Boron-Azopyrrole Complex
• Authors of publication: Yan Li; Brian O. Patrick; David Dolphin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5237 - 5243
• a: 9.8729 ± 0.0015 Å
• b: 9.9187 ± 0.0014 Å
• c: 18.54 ± 0.003 Å
• α: 82.15 ± 0.006°
• β: 79.402 ± 0.006°
• γ: 80.603 ± 0.006°
• Cell volume: 1750 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No