Information card for entry 4024656

Structure parameters

• Formula: C20 H22 B F2 N7
• Calculated formula: C20 H22 B F2 N7
• SMILES: CN(C)c1ccc(cc1)[N]1[B](n2c(ccc2N=Nc2ccc(cc2)N(C)C)N=1)(F)F
• 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: 17.797 ± 0.003 Å
• b: 7.943 ± 0.001 Å
• c: 14.246 ± 0.002 Å
• α: 90°
• β: 97.465 ± 0.006°
• γ: 90°
• Cell volume: 1996.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No