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Information card for entry 2201349
Preview
Coordinates | 2201349.cif |
---|---|
Structure factors | 2201349.hkl |
Original IUCr paper | HTML |
Chemical name | 2,6-dihexyloxy-9,10-bis(4,5-dimethyl-1,3-dithiolium)-anthracene bis-[2,4,7-trinitro-5-bromo-9-cyanofluorenide], 1,4-dioxane trisolvate |
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Formula | C76 H76 Br2 N8 O20 S4 |
Calculated formula | C76 H76 Br2 N8 O20 S4 |
SMILES | C1COCCO1.C1COCCO1.C1COCCO1.N#C[C-]1c2cc(cc(c2c2c1cc(cc2Br)N(=O)=O)N(=O)=O)N(=O)=O.N#C[C-]1c2cc(cc(c2c2c1cc(cc2Br)N(=O)=O)N(=O)=O)N(=O)=O.CCCCCCOc1ccc2c(c1)c(c1sc(c([s+]1)C)C)c1c(c2c2sc(c([s+]2)C)C)cc(cc1)OCCCCCC |
Title of publication | An unexpected TTFAQ donor‒fluorene acceptor reaction resulting in a novel salt: 2,6-dihexyloxy-9,10-bis(4,5-dimethyl-1,3-dithiol-2-ylium)-anthracene bis(2,5,7-trinitro-4-bromo-9-cyanofluorenide) dioxane trisolvate |
Authors of publication | Batsanov, Andrei S.; Bryce, Martin R.; Lyubchik, Svetlana B.; Perepichka, Igor F. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2002 |
Journal volume | 58 |
Journal issue | 10 |
Pages of publication | o1106 - o1110 |
a | 14.136 ± 0.004 Å |
b | 14.244 ± 0.004 Å |
c | 22.383 ± 0.008 Å |
α | 77.92 ± 0.02° |
β | 78.49 ± 0.02° |
γ | 60.26 ± 0.02° |
Cell volume | 3802 ± 2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0807 |
Residual factor for significantly intense reflections | 0.0582 |
Weighted residual factors for significantly intense reflections | 0.1622 |
Weighted residual factors for all reflections included in the refinement | 0.1858 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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