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Information card for entry 4033595
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4033595.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H12 N4 |
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Calculated formula | C18 H12 N4 |
SMILES | n12c3c(nnc1ccc2c1c2c([nH]c1)cccc2)cccc3 |
Title of publication | Substituent Effects on 3-Arylazoindole Photoswitches. |
Authors of publication | Simeth, Nadja A.; Bellisario, Alfredo; Crespi, Stefano; Fagnoni, Maurizio; König, Burkhard |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 11 |
Pages of publication | 6565 - 6575 |
a | 14.4932 ± 0.0003 Å |
b | 10.3321 ± 0.0002 Å |
c | 19.1214 ± 0.0004 Å |
α | 90° |
β | 108.602 ± 0.002° |
γ | 90° |
Cell volume | 2713.75 ± 0.1 Å3 |
Cell temperature | 123 ± 0.2 K |
Ambient diffraction temperature | 123 ± 0.2 K |
Number of distinct elements | 3 |
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 | 0.0416 |
Residual factor for significantly intense reflections | 0.0374 |
Weighted residual factors for significantly intense reflections | 0.103 |
Weighted residual factors for all reflections included in the refinement | 0.1076 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4033595.html
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Users of the data should acknowledge the original authors of the
structural data.