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Information card for entry 1563422
Preview
Coordinates | 1563422.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66 H42 F15 N7 O2 |
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Calculated formula | C66 H42 F15 N7 O2 |
SMILES | C1(c2ccc(C(=c3[n-]c(=C(c4ccc(C(=c5ccc1n5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)cc3)c1c(c(c(c(c1F)F)F)F)F)[nH]2)=O.c12c3c4cccc3[n+](c3c1c(ccc3)N(c1c2c(ccc1)N4CCC)CCC)CCC.O |
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 | 7.389 ± 0.002 Å |
b | 13.345 ± 0.004 Å |
c | 26.551 ± 0.008 Å |
α | 103.059 ± 0.004° |
β | 93.168 ± 0.004° |
γ | 93.947 ± 0.004° |
Cell volume | 2537.6 ± 1.3 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 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 | 0.1039 |
Residual factor for significantly intense reflections | 0.0629 |
Weighted residual factors for significantly intense reflections | 0.1427 |
Weighted residual factors for all reflections included in the refinement | 0.1752 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.7829 Å |
Diffraction radiation type | Synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
266448 (current) | 2021-06-15 | cif/ Adding structures of 1563417, 1563418, 1563419, 1563420, 1563421, 1563422, 1563423 via cif-deposit CGI script. |
1563422.cif |
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Users of the data should acknowledge the original authors of the
structural data.