Information card for entry 1563120

Structure parameters

• Common name: theta-(BETS)2[N(CN)2] 3.6H2O
• Formula: C22 H23.2 N3 O3.6 S8 Se8
• Calculated formula: C22 H16 N3 O3.6 S8 Se8
• Title of publication: The first BETS radical cation salts with dicyanamide anion: Crystal growth, structure and conductivity study
• Authors of publication: Kushch, N.D.; Buravov, L.I.; Chekhlov, А.N.; Spitsina, N.G.; Kushch, P.P.; Yagubskii, E.B.; Herdtweck, E.; Kobayashi, A.
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2011
• Journal volume: 184
• Journal issue: 11
• Pages of publication: 3074 - 3079
• a: 17.47 ± 0.002 Å
• b: 4.2876 ± 0.0005 Å
• c: 11.488 ± 0.001 Å
• α: 90°
• β: 98.18 ± 0.01°
• γ: 90°
• Cell volume: 851.75 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.0568
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No