Information card for entry 4315885

Structure parameters

• Formula: C106 H86 N8 P4 Se8 Tc6
• Calculated formula: C106 H86 N8 P4 Se8 Tc6
• SMILES: C(#N)[Tc]1234567[Se]8[Tc]9%10%11%12%134(C#N)[Se]2[Tc]24%14%156%12([Se]1[Tc]16%12%165%15(C#N)[Se]2[Tc]25%11%14%12(C#N)([Se]1[Tc]78%13%165(C#N)([Se]92)[Se]36)[Se]%104)C#N.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Spectroscopic and Electrochemical Properties, and Electronic Structures of Octahedral Hexatechnetium(III) Clusters [Tc6Q8(CN)6]4- (Q = S, Se)
• Authors of publication: Takashi Yoshimura; Takuya Ikai; Tsutomu Takayama; Tsutomu Sekine; Yasushi Kino; Atsushi Shinohara
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5876 - 5882
• a: 13.159 ± 0.002 Å
• b: 16.94 ± 0.003 Å
• c: 12.616 ± 0.002 Å
• α: 84 ± 0.02°
• β: 101.42 ± 0.01°
• γ: 70.48 ± 0.01°
• Cell volume: 2553.4 ± 0.8 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No