Information card for entry 4318551

Structure parameters

• Formula: C33 H30 N6 Ni O S10
• Calculated formula: C33 H30 N6 Ni O S10
• SMILES: [Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.O=c1[n+](nc(nn1c1ccccc1)c1ccc([N+](C)(CC)CC)cc1)c1ccccc1.N#CC
• Title of publication: Magnetic Semiconductor: Structural, Magnetic, and Conducting Properties of the Salts of the 6-Oxoverdazyl Radical Cation with M(dmit)2 Anions (M = Ni, Zn, Pd, and Pt, dmit = 1,3-dithiol-2-thione-4,5-dithiolate)
• Authors of publication: K. Mukai; T. Hatanaka; N. Senba; T. Nakayashiki; Y. Misaki; K. Tanaka; K. Ueda; T. Sugimoto; N. Azuma
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5066 - 5074
• a: 9.743 ± 0.007 Å
• b: 20.385 ± 0.009 Å
• c: 20.113 ± 0.008 Å
• α: 90°
• β: 94.85 ± 0.05°
• γ: 90°
• Cell volume: 3980 ± 4 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: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.2524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.355
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No