Information card for entry 4328575

Structure parameters

• Formula: C32 H48 N Ni S8 Se4
• Calculated formula: C32 H48 N Ni S8 Se4
• SMILES: [Se]1C([Se]C(=C1C)C)=C1SC2S[Ni]3(SC=2S1)SC1SC(SC=1S3)=C1[Se]C(=C([Se]1)C)C.[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: 8.6884 ± 0.0003 Å
• b: 19.6036 ± 0.0008 Å
• c: 26.6969 ± 0.0011 Å
• α: 110.559 ± 0.002°
• β: 90.664 ± 0.003°
• γ: 92.651 ± 0.003°
• Cell volume: 4251.1 ± 0.3 ų
• Cell temperature: 293 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: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No