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Information card for entry 7112250
Preview
Coordinates | 7112250.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C116 H78 N7 O10 P Si2 |
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Calculated formula | C116 H78 N7 O10 P Si2 |
SMILES | n12c3c4cc(c(cc4c1N=c1[n]4c(c5c1cc(c(c5)Oc1ccccc1)Oc1ccccc1)N=c1n5c(c6c1cc(c(c6)Oc1ccccc1)Oc1ccccc1)=Nc1n(c3c3c1cc(c(c3)Oc1ccccc1)Oc1ccccc1)[P]245(O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccccc1)Oc1ccccc1 |
Title of publication | Synthesis of a tetrabenzotriazacorrole mu-oxo dimer and investigation of its stacking effect |
Authors of publication | Taniyuki Furuyama; Yusuke Sugiya; Nagao Kobayashi |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 4312 |
a | 12.5583 ± 0.0002 Å |
b | 31.0602 ± 0.0006 Å |
c | 47.1556 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 18393.7 ± 0.6 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 6 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1378 |
Residual factor for significantly intense reflections | 0.0974 |
Weighted residual factors for significantly intense reflections | 0.2795 |
Weighted residual factors for all reflections included in the refinement | 0.3134 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7112250.html
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Users of the data should acknowledge the original authors of the
structural data.