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Information card for entry 1507488
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1507488.cif |
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Original paper (by DOI) | HTML |
Formula | C19 H16 N2 |
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Calculated formula | C19 H16 N2 |
SMILES | n1ccnc2C3(C=C(c12)c1ccccc1)[C@@H]1CC=CC[C@H]31.n1ccnc2C3(C=C(c12)c1ccccc1)[C@H]1CC=CC[C@@H]31 |
Title of publication | Synthesis and thermolysis of heterocyclic 3-aza-3-ene-1,5-diynes(1). |
Authors of publication | Nadipuram, Asha K.; David, Wendi M.; Kumar, Dalip; Kerwin, Sean M. |
Journal of publication | Organic letters |
Year of publication | 2002 |
Journal volume | 4 |
Journal issue | 25 |
Pages of publication | 4543 - 4546 |
a | 9.636 ± 0.0001 Å |
b | 10.1513 ± 0.0001 Å |
c | 14.2933 ± 0.0002 Å |
α | 92.812 ± 0.001° |
β | 91.68 ± 0.001° |
γ | 92.388 ± 0.001° |
Cell volume | 1394.56 ± 0.03 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.068 |
Residual factor for significantly intense reflections | 0.0408 |
Weighted residual factors for significantly intense reflections | 0.0839 |
Weighted residual factors for all reflections included in the refinement | 0.0939 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
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/1507488.html
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