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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 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7150602.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7150602.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150602.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150602.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7150602.cif |
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