Information card for entry 4328573

Structure parameters

• Formula: C80 H132 N3 Ni2 S16 Se8
• Calculated formula: C80 H132 N3 Ni2 S16 Se8
• SMILES: [Se]1C([Se]C(=C1C)C)=C1SC2=C(S[Ni]3(S2)SC2SC(SC=2S3)=C2[Se]C(=C([Se]2)C)C)S1.[Se]1C([Se]C(=C1C)C)=C1SC2=C(S[Ni]3(S2)SC2=C(S3)SC(=C3[Se]C(=C([Se]3)C)C)S2)S1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Charge Ordering and Carrier Generation by Air Oxidation of a Nickel Complex with Selenium-Containing Extended-Tetrathiafulvalenedithiolate Ligands
• Authors of publication: Hiroyuki Yajima; Biao Zhou; Emiko Fujiwara; Akiko Kobayashi; Hayao Kobayashi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2731 - 2733
• a: 26.238 ± 0.004 Å
• b: 34.202 ± 0.005 Å
• c: 46.196 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 41456 ± 11 ų
• Cell temperature: 293.1 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No