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Information card for entry 1558349
Preview
Coordinates | 1558349.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H38 B N9 O2 S Zn |
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Calculated formula | C45 H38 B N9 O2 S Zn |
SMILES | [Zn]123(N4C(=NOC4=O)c4sc5c([n]24)cccc5)[n]2n(c(cc2c2ccccc2)C)[BH](n2[n]1c(c1ccccc1)cc2C)n1[n]3c(c2ccccc2)cc1C.c1ccccc1 |
Title of publication | Effect of Heterocycle Content on Metal Binding Isostere Coordination |
Authors of publication | Dick, Benjamin L.; Patel, Ashay; Cohen, Seth M. |
Journal of publication | Chemical Science |
Year of publication | 2020 |
a | 11.5071 ± 0.0009 Å |
b | 24.8201 ± 0.0016 Å |
c | 14.2983 ± 0.001 Å |
α | 90° |
β | 93.957 ± 0.002° |
γ | 90° |
Cell volume | 4074 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0381 |
Residual factor for significantly intense reflections | 0.0286 |
Weighted residual factors for significantly intense reflections | 0.0637 |
Weighted residual factors for all reflections included in the refinement | 0.0682 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 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/1558349.html
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