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Information card for entry 7150602
Preview
Coordinates | 7150602.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26.25 H16.5 Cl0.5 N2 O2 |
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Calculated formula | C26.25 H16.5 Cl0.5 N2 O2 |
SMILES | Oc1c(c2nnc(c3c2c2cccc4cccc3c24)c2c(O)cccc2)cccc1.ClCCl |
Title of publication | Diels‒Alder reactions of 3,6-disubstituted 1,2,4,5-tetrazines. Synthesis and X-ray crystal structures of diazafluoranthene derivatives |
Authors of publication | Rahanyan, Nelli; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S. |
Journal of publication | Organic & Biomolecular Chemistry |
Year of publication | 2009 |
Journal volume | 7 |
Journal issue | 10 |
Pages of publication | 2082 - 2092 |
a | 7.4781 ± 0.0001 Å |
b | 22.6399 ± 0.0003 Å |
c | 23.883 ± 0.0003 Å |
α | 90° |
β | 97.0449 ± 0.0007° |
γ | 90° |
Cell volume | 4012.95 ± 0.09 Å3 |
Cell temperature | 160 ± 1 K |
Ambient diffraction temperature | 160 ± 1 K |
Number of distinct elements | 5 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 n 1 |
Hall space group symbol | P -2yac |
Residual factor for all reflections | 0.0753 |
Residual factor for significantly intense reflections | 0.0563 |
Weighted residual factors for significantly intense reflections | 0.1289 |
Weighted residual factors for all reflections included in the refinement | 0.138 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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