Information card for entry 4024654

Structure parameters

• Formula: C21 H25 Cl2 N7
• Calculated formula: C21 H25 Cl2 N7
• SMILES: CN(C)c1ccc(cc1)/N=N/c1[nH]c(/N=N/c2ccc(cc2)N(C)C)cc1.C(Cl)Cl
• 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: 24.358 ± 0.002 Å
• b: 6.0556 ± 0.0004 Å
• c: 7.4113 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1093.18 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No