Information card for entry 7201916

Structure parameters

• Common name: (n-Bu!4$N)!2$(Ni(dcbdt)!2$)!5$!
• Formula: C112 H92 N22 Ni5 S20
• Calculated formula: C112 H92 N22 Ni5 S20
• SMILES: c12S[Ni]3(Sc1cc(c(c2)C#N)C#N)Sc1c(S3)cc(c(c1)C#N)C#N.S1[Ni]23(Sc4c(S3)cc(c(c4)C#N)C#N)[S](c3c1cc(c(c3)C#N)C#N)[Ni]13([S]2c2c(S1)cc(c(c2)C#N)C#N)Sc1c(cc(c(c1)C#N)C#N)S3.C(CCC)[N+](CCCC)(CCCC)CCCC.[Ni]12(Sc3c(cc(c(c3)C#N)C#N)S1)Sc1c(S2)cc(c(c1)C#N)C#N.c12S[Ni]3(Sc1cc(c(c2)C#N)C#N)Sc1c(S3)cc(c(c1)C#N)C#N.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: The family of molecular conductors [(n-Bu)4N]2[M(dcbdt)2]5, M = Cu, Ni, Au; band filling and stacking modulation effects
• Authors of publication: Lopes, Elsa B.; Alves, Helena; Santos, Isabel C.; Graf, David; Brooks, James S.; Canadell, Enric; Almeida, Manuel
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2008
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 2825
• a: 7.9605 ± 0.0005 Å
• b: 17.0682 ± 0.0013 Å
• c: 22.327 ± 0.0017 Å
• α: 69.628 ± 0.004°
• β: 89.239 ± 0.004°
• γ: 79.236 ± 0.004°
• Cell volume: 2789.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2184
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No