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Information card for entry 1516046
Preview
Coordinates | 1516046.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C96 H98 N4 O2 Zn |
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Calculated formula | C96 H98 N4 O2 Zn |
SMILES | c12=C(c3[n]4c(=C(c5n6c(C(=c7ccc8C(=c(cc1)n2[Zn]46([n]78)OC(C)C)c1cc2c4c6c1ccc1c6c6c(ccc(c46)c4c2cccc4)c2c1cccc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.CC(C)O |
Title of publication | meso-β Dibenzo[a,g]corannulene-Fused Porphyrins. |
Authors of publication | Ota, Kensuke; Tanaka, Takayuki; Osuka, Atsuhiro |
Journal of publication | Organic letters |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 11 |
Pages of publication | 2974 - 2977 |
a | 9.7687 ± 0.0011 Å |
b | 15.6035 ± 0.0015 Å |
c | 26.497 ± 0.002 Å |
α | 75.421 ± 0.009° |
β | 83.382 ± 0.012° |
γ | 87.1181 ± 0.001° |
Cell volume | 3881.8 ± 0.7 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0597 |
Residual factor for significantly intense reflections | 0.0561 |
Weighted residual factors for significantly intense reflections | 0.1464 |
Weighted residual factors for all reflections included in the refinement | 0.15 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1516046.html
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Users of the data should acknowledge the original authors of the
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