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Information card for entry 4024654
Preview
Coordinates | 4024654.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H25 Cl2 N7 |
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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 Å3 |
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 |
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