Information card for entry 4310364

Structure parameters

• Formula: C31 H27 N5 Ni O S10
• Calculated formula: C31 H27 N5 Ni O S10
• SMILES: [Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.O=c1[n+](nc(nn1c1ccc(cc1)C)c1ccc([N+](C)(C)C)cc1)c1ccc(cc1)C
• Title of publication: Molecular Paramagnetic Semiconductor: Crystal Structures and Magnetic and Conducting Properties of the Ni(dmit)2 Salts of 6-Oxoverdazyl Radical Cations (dmit = 1,3-Dithiol-2-thione-4,5-dithiolate)
• Authors of publication: K. Mukai; N. Senba; T. Hatanaka; H. Minakuchi; K. Ohara; M. Taniguchi; Y. Misaki; Y. Hosokoshi; K. Inoue; N. Azuma
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 566 - 576
• a: 9.641 ± 0.003 Å
• b: 22.435 ± 0.004 Å
• c: 16.989 ± 0.003 Å
• α: 90°
• β: 93.37 ± 0.02°
• γ: 90°
• Cell volume: 3668.3 ± 1.5 ų
• Cell temperature: 298.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No