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Information card for entry 1502193
Preview
Coordinates | 1502193.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C67 H48 Cl3 N5 Ni O4 |
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Calculated formula | C67 H48 Cl3 N5 Ni O4 |
SMILES | [Ni]123n4c5c6cc7c8cc(OC)ccc8c8ccc(OC)cc8c7cc6c4C(=c4[n]3c(C(=c3n1c(=C(c1ccc(cc1)C)c1[n]2c(=C5c2ccc(cc2)C)cc1)cc3N(=O)=O)c1ccc(cc1)C)cc4)c1ccc(C)cc1.ClC(Cl)Cl |
Title of publication | Triphenylene-fused porphyrins. |
Authors of publication | Jiang, Lin; Engle, James T.; Sirk, Laura; Hartley, C. Scott; Ziegler, Christopher J.; Wang, Hong |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 12 |
Pages of publication | 3020 - 3023 |
a | 13.2069 ± 0.0007 Å |
b | 14.6494 ± 0.0007 Å |
c | 15.7541 ± 0.0009 Å |
α | 72.654 ± 0.004° |
β | 76.898 ± 0.004° |
γ | 64.857 ± 0.004° |
Cell volume | 2616 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1192 |
Residual factor for significantly intense reflections | 0.0899 |
Weighted residual factors for significantly intense reflections | 0.2263 |
Weighted residual factors for all reflections included in the refinement | 0.2462 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.598 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1502193.html
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