Information card for entry 2201349

Structure parameters

• 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
• 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 ų
• 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