Information card for entry 7217102

Structure parameters

• Formula: C44 H72 N Ni S12 Se4
• Calculated formula: C44 H72 N Ni S12 Se4
• SMILES: C12=C(SC(S1)=C1SC(=C(S1)SCC)SCC)[Se][Ni]1([Se]2)[Se]C2SC(=C3SC(=C(S3)SCC)SCC)SC=2[Se]1.[N+](CCCCCC)(CCCCCC)(CCCCCC)CCCCCC
• Title of publication: A neutral bis(diethylthiotetrathiafulvalenyldiselenolato)nickel complex: a superior organic conductor to the corresponding dithiolato derivative
• Authors of publication: Ueda, Kazumasa; Kamata, Yutaka; Iwamatsu, Masaki; Sugimoto, Toyonari; Fujita, Hideo
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 1999
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 2979
• a: 35.437 ± 0.005 Å
• b: 10.079 ± 0.003 Å
• c: 17.512 ± 0.003 Å
• α: 90°
• β: 106.65 ± 0.01°
• γ: 90°
• Cell volume: 5993 ± 2 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.979
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No