Information card for entry 4304537

Structure parameters

• Chemical name: (PPh4)2[Cd{S2-3,6-(t-BuCONH)2C6H2}2]-1/2(CH3CN)
• Formula: C81 H85.5 Cd N4.5 O4 P2 S4
• Calculated formula: C81 H85.5 Cd N4.5 O4 P2 S4
• Title of publication: Zinc, Cadmium, and Mercury 1,2-Benzenedithiolates with Intramolecular NH...S Hydrogen Bonds
• Authors of publication: Koji Baba; Taka-aki Okamura; Hitoshi Yamamoto; Tetsuo Yamamoto; Norikazu Ueyama
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2837 - 2848
• a: 17.1271 ± 0.0007 Å
• b: 19.6683 ± 0.0007 Å
• c: 22.4298 ± 0.001 Å
• α: 90°
• β: 94.114 ± 0.001°
• γ: 90°
• Cell volume: 7536.3 ± 0.5 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 7
• 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: 0.1633
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No