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Information card for entry 1563419
Preview
Coordinates | 1563419.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66 H38 F15 N7 O Pd |
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Calculated formula | C66 H38 F15 N7 O Pd |
SMILES | c12=C(c3n4[Pd]56n7c(=C(c8c(F)c(F)c(c(F)c8F)F)c4cc3)ccc7=C(c3ccc(C(=O)c([n]15)cc2)n63)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1cc2c3c4c5c(cccc5N(c5cccc([n+](c3c1)CCC)c45)CCC)N2CCC |
Title of publication | Ion-pairing π-electronic systems: ordered arrangement and noncovalent interactions of negatively charged porphyrins |
Authors of publication | Sasano, Yoshifumi; Maeda, Hiromitsu; Tanaka, Hiroki; Haketa, Yohei; Kobayashi, Yoichi; Ishibashi, Yukihide; Asahi, Tsuyoshi; Morimoto, Tatsuki; Yasuda, Nobuhiro; Sato, Ryuma; Shigeta, Yasuteru |
Journal of publication | Chemical Science |
Year of publication | 2021 |
a | 8.8987 ± 0.0002 Å |
b | 18.572 ± 0.0005 Å |
c | 32.3929 ± 0.0008 Å |
α | 90° |
β | 90.213 ± 0.002° |
γ | 90° |
Cell volume | 5353.4 ± 0.2 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 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 | 0.1528 |
Residual factor for significantly intense reflections | 0.0878 |
Weighted residual factors for significantly intense reflections | 0.2039 |
Weighted residual factors for all reflections included in the refinement | 0.2495 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
Diffraction radiation wavelength | 0.78192 Å |
Diffraction radiation type | Synchrotron |
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/1563419.html
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Users of the data should acknowledge the original authors of the
structural data.