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Information card for entry 4350112
Preview
| Coordinates | 4350112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H31 B N6 O |
|---|---|
| Calculated formula | C24 H31 B N6 O |
| SMILES | O[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c(c4CC)CC)c(c2CC)CC)c(c5CC)CC |
| Title of publication | Chloro and hydroxo forms of a boron(III) subtriazaporphyrin macrocycle. |
| Authors of publication | Stork, Jay R.; Brewer, Jeffrey J.; Fukuda, Takamitsu; Fitzgerald, Jeffrey P.; Yee, Gordon T.; Nazarenko, Alexander Y.; Kobayashi, Nagao; Durfee, William S. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 16 |
| Pages of publication | 6148 - 6151 |
| a | 12.859 ± 0.004 Å |
| b | 10.915 ± 0.004 Å |
| c | 16.933 ± 0.006 Å |
| α | 90° |
| β | 93.78 ± 0.006° |
| γ | 90° |
| Cell volume | 2371.5 ± 1.4 Å3 |
| Cell temperature | 173.2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for all reflections included in the refinement | 0.0498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252331 (current) | 2020-05-25 | cif/4 Fixing some Z values and formulae |
4350112.cif |
| 239745 | 2019-11-25 | cif/ Adding structures of 4350112 via cif-deposit CGI script. |
4350112.cif |
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Users of the data should acknowledge the original authors of the
structural data.