Information card for entry 7213002

Structure parameters

• Chemical name: 8,9-di(methylsulfanyl)acenaphthyleno[1,2-b][1,4]dithiine bis(diiodine) triiodide
• Formula: C16 H12 I7 S4
• Calculated formula: C16 H12 I7 S4
• 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: 10.42 ± 0.001 Å
• b: 11.263 ± 0.001 Å
• c: 13.087 ± 0.001 Å
• α: 64.76 ± 0.01°
• β: 78.8 ± 0.01°
• γ: 79.74 ± 0.01°
• Cell volume: 1354.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.0881
• Goodness-of-fit parameter for all reflections: 1.104
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No