Information card for entry 4328571

Structure parameters

• Formula: C48 H84 N2 Ni S8 Se4
• Calculated formula: C48 H84 N2 Ni S8 Se4
• SMILES: [Se]1C([Se]C(=C1C)C)=C1SC2=C(S[Ni]3(SC4=C(S3)SC(S4)=C3[Se]C(=C([Se]3)C)C)S2)S1.[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: 13.294 ± 0.005 Å
• b: 13.984 ± 0.006 Å
• c: 18.332 ± 0.008 Å
• α: 111.146 ± 0.004°
• β: 108.17 ± 0.004°
• γ: 90.953 ± 0.005°
• Cell volume: 2988 ± 2 ų
• Cell temperature: 293.1 K
• Ambient diffraction temperature: 293 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: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No