Information card for entry 7204925

Structure parameters

• Formula: C52 H36 B F4 N4 O S18
• Calculated formula: C52 H36 B0.5 F4 N4 O S18
• Title of publication: Optical properties and metal‒insulator transitions in organic metals (BEDT-ATD)2X(solvent) (X = PF6, AsF6, BF4; solvent = THF, DHF, DO) [BEDT-ATD = 4,11-bis(4',5'-ethylenedithio-1',3'-dithiol-2'-ylidene)-4,11-dihydroanthra[2,3-c][1,2,5]thiadiazole]
• Authors of publication: Uruichi, Mikio; Yakushi, Kyuya; Yamashita, Yoshiro
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2000
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2716
• a: 27.78 ± 0.01 Å
• b: 7.826 ± 0.001 Å
• c: 13.346 ± 0.003 Å
• α: 90°
• β: 101.99 ± 0.02°
• γ: 90°
• Cell volume: 2838.2 ± 1.3 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.105
• Weighted residual factors for significantly intense reflections: 7654360
• Goodness-of-fit parameter for significantly intense reflections: 194189
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No