Information card for entry 7213001

Structure parameters

• Chemical name: 8,9-di(methylsulfanyl)acenaphthyleno[1,2-b][1,4]dithiine 2,5-dibromo-7,7,8,8-tetracyano-p-quinodimethane (1:1)
• Formula: C28 H14 Br2 N4 S4
• Calculated formula: C28 H14 Br2 N4 S4
• SMILES: BrC1C(C=C(Br)C(C=1)=C(C#N)C#N)=C(C#N)C#N.S1C2=C(SC(=C1SC)SC)c1cccc3cccc2c13
• Title of publication: The radical ions of acenaphtho[1,2-b][1,4]dithiine derivatives and acenaphtho[1,2-b][1,4]oxathiine: Solution EPR and ENDOR studies. The X-ray crystal structures of 8,9-bis(methylsulfanyl)acenaphtho[1,2-b][1,4]dithiine and its complexes with 7,7,8,8-tetracyano-p-quinodimethane (TCNQ), 2,5-dibromo-TCNQ and iodine
• Authors of publication: Bryce, Martin R.; Lay, Alexander K.; Chesney, Antony; Batsanov, Andrei S.; Howard, Judith A. K.; Buser, Urs; Gerson, Fabian; Merstetter, Pascal
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 4
• Pages of publication: 755
• a: 7.848 ± 0.001 Å
• b: 10.295 ± 0.001 Å
• c: 17.309 ± 0.001 Å
• α: 77.29 ± 0.01°
• β: 83.47 ± 0.01°
• γ: 89.59 ± 0.01°
• Cell volume: 1355.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.0671
• Goodness-of-fit parameter for all reflections: 1.108
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No