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Information card for entry 4111395
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4111395.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H38 N4 |
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Calculated formula | C60 H38 N4 |
SMILES | c1(c(c2=C(c3ccc(C(=c4nc(C(=c5ccc(=C(c1n2)c1ccccc1)[nH]5)c1ccccc1)cc4)c1ccccc1)[nH]3)c1ccccc1)C#Cc1ccccc1)C#Cc1ccccc1 |
Title of publication | Controlling Both Ground- and Excited-State Thermal Barriers to Bergman Cyclization with Alkyne Termini Substitution |
Authors of publication | Mahendra Nath; Maren Pink; Jeffrey M. Zaleski |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2005 |
Journal volume | 127 |
Pages of publication | 478 - 479 |
a | 13.021 ± 0.004 Å |
b | 18.238 ± 0.004 Å |
c | 19.036 ± 0.005 Å |
α | 90° |
β | 104.93 ± 0.009° |
γ | 90° |
Cell volume | 4368 ± 2 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 3 |
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 | 0.1482 |
Residual factor for significantly intense reflections | 0.0648 |
Weighted residual factors for significantly intense reflections | 0.1449 |
Weighted residual factors for all reflections included in the refinement | 0.1794 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4111395.html
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Users of the data should acknowledge the original authors of the
structural data.