Information card for entry 7213000

Structure parameters

• Chemical name: 8,9-di(methylsulfanyl)acenaphthyleno[1,2-b][1,4]dithiine 7,7,8,8-tetracyano-p-quinodimethane (1:1)
• Formula: C28 H16 N4 S4
• Calculated formula: C28 H16 N4 S4
• SMILES: c12cccc3c1c(ccc3)C1=C2SC(=C(S1)SC)SC.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N
• 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: 19.451 ± 0.001 Å
• b: 18.738 ± 0.001 Å
• c: 6.883 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2508.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.1444
• Weighted residual factors for significantly intense reflections: 0.1275
• Goodness-of-fit parameter for all reflections: 1.128
• Goodness-of-fit parameter for significantly intense reflections: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No