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Information card for entry 4116548
Preview
Coordinates | 4116548.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C144 H156 Cl12 N12 O2 |
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Calculated formula | C144 H156 Cl12 N12 O2 |
SMILES | c12c(c(c(=C(c3c(cccc3Cl)Cl)c3[nH]c(c(c3CC)CC)c3nc(c(c3CC)CC)=C(c3[nH]c(c(c3CC)CC)c3nc(c(c3CC)CC)=C(c3c(cccc3Cl)Cl)c3c(c(c(c4c(c(c(=C(c5[nH]c(c(c5CC)CC)c5nc(c(c5CC)CC)=C(c5[nH]c(c(c5CC)CC)c5nc(c(c5CC)CC)=C(c5c(c(c2[nH]5)CC)CC)c2c(cccc2Cl)Cl)c2c(cccc2Cl)Cl)c2c(cccc2Cl)Cl)n4)CC)CC)[nH]3)CC)CC)c2c(cccc2Cl)Cl)n1)CC)CC.O=C(C)C.O=C(C)C |
Title of publication | [48]Dodecaphyrin-(1.0.1.0.1.0.1.0.1.0.1.0) and [64]Hexadecaphyrin-(1.0.1.0.1.0.1.0.1.0.1.0.1.0.1.0): The Largest Cyclopolypyrroles |
Authors of publication | Jun-ichiro Setsune; Yasuyuki Katakami; Noriko Iizuna |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 1999 |
Journal volume | 121 |
Pages of publication | 8957 - 8958 |
a | 16.037 ± 0.005 Å |
b | 24.02 ± 0.006 Å |
c | 17.81 ± 0.003 Å |
α | 90° |
β | 94.74 ± 0.02° |
γ | 90° |
Cell volume | 6837 ± 3 Å3 |
Cell temperature | 299.2 K |
Ambient diffraction temperature | 299.2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for significantly intense reflections | 0.087 |
Weighted residual factors for significantly intense reflections | 0.064 |
Goodness-of-fit parameter for significantly intense reflections | 2.193 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4116548.html
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