Information card for entry 1513193

Structure parameters

• Formula: C21 H12 F3 N6 Ni S4
• Calculated formula: C21 H12 F3 N6 Ni S4
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.c1cc(cc[n+]1Cc1ccc(cc1)C(F)(F)F)N
• Title of publication: One-dimensional metal-bis-dithiolene compounds with diverse ion-pair arrangements, various magnetic properties and intense near-infrared absorption
• Authors of publication: Wen-Bo Pei; Jian-Sheng Wu; Wei-Hua Ning; Zheng-Fang Tian; Jian-Lan Liu; Xiao-Ming Ren
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 398
• Pages of publication: 28 - 39
• a: 7.605 ± 0.004 Å
• b: 11.701 ± 0.005 Å
• c: 14.586 ± 0.007 Å
• α: 68.276 ± 0.005°
• β: 84.803 ± 0.006°
• γ: 88.484 ± 0.006°
• Cell volume: 1200.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No