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Information card for entry 1547618
Preview
Coordinates | 1547618.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C74 H69 N4 Ni P S2 |
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Calculated formula | C74 H69 N4 Ni P S2 |
SMILES | [Ni]123[n]4c5c6cc4C(=c4n1c(=C(c1[n]2c(=C(c2n3c3c(c2)c2sc(cc2P(c53)c2c6sc(c2)C)C)c2c(cc(cc2C)C)C)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc4)c1c(cc(cc1C)C)C.c1ccccc1.c1ccccc1 |
Title of publication | Effective stabilization of a planar phosphorus(III) center embedded in a porphyrin-based fused aromatic skeleton |
Authors of publication | Osuka, Atsuhiro; Fujimoto, Keisuke |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 12.9016 ± 0.0019 Å |
b | 16.642 ± 0.002 Å |
c | 28.249 ± 0.005 Å |
α | 90° |
β | 95.324 ± 0.006° |
γ | 90° |
Cell volume | 6039.1 ± 1.6 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0606 |
Residual factor for significantly intense reflections | 0.0553 |
Weighted residual factors for significantly intense reflections | 0.1562 |
Weighted residual factors for all reflections included in the refinement | 0.1609 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1547618.html
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