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Information card for entry 7225439
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Coordinates | 7225439.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H9 Br N2 O |
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Calculated formula | C12 H9 Br N2 O |
SMILES | Brc1ccc(c(c1)/C=N/c1ccncc1)O |
Title of publication | C‒H⋯Br‒C vs. C‒Br⋯Br‒C vs. C‒Br⋯N bonding in molecular self-assembly of pyridine-containing dyes |
Authors of publication | Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Garcia, Yann |
Journal of publication | RSC Adv. |
Year of publication | 2016 |
Journal volume | 6 |
Journal issue | 59 |
Pages of publication | 53669 |
a | 6.1946 ± 0.0006 Å |
b | 7.0152 ± 0.0007 Å |
c | 25.1 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1090.75 ± 0.17 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.054 |
Residual factor for significantly intense reflections | 0.0477 |
Weighted residual factors for significantly intense reflections | 0.1152 |
Weighted residual factors for all reflections included in the refinement | 0.1185 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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183274 (current) | 2016-06-03 | cif/ Adding structures of 7225438, 7225439 via cif-deposit CGI script. |
7225439.cif |
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