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Information card for entry 4037070
Preview
Coordinates | 4037070.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H58 |
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Calculated formula | C60 H58 |
SMILES | c12c(c3c(c2c(c(c1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C#Cc1ccccc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)ccc1ccccc31)C#Cc1ccccc1 |
Title of publication | Benzo- and Naphthopentalenes: Syntheses, Structures, and Properties. |
Authors of publication | Kato, Shin-Ichiro; Kuwako, Satoshi; Takahashi, Nobutaka; Kijima, Tomokazu; Nakamura, Yosuke |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 17 |
Pages of publication | 7700 - 7710 |
a | 47.18 ± 0.03 Å |
b | 9.144 ± 0.005 Å |
c | 21.056 ± 0.011 Å |
α | 90° |
β | 96.297 ± 0.013° |
γ | 90° |
Cell volume | 9029 ± 9 Å3 |
Cell temperature | 113 K |
Ambient diffraction temperature | 113 K |
Number of distinct elements | 2 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1655 |
Residual factor for significantly intense reflections | 0.0747 |
Weighted residual factors for significantly intense reflections | 0.1791 |
Weighted residual factors for all reflections included in the refinement | 0.2268 |
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 |
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