Information card for entry 7052939

Structure parameters

• Formula: C32 H60 Ni S8
• Calculated formula: C32 H60 Ni S8
• SMILES: C(CCCCCC)SC1=C(S[Ni]2(S1)SC(=C(S2)SCCCCCCC)SCCCCCCC)SCCCCCCC
• Title of publication: Synthesis, X-ray crystal structures, optical properties and modelling data of neutral bis(1,2-dithiolene) nickel complexes of the “non-cyclic SR” family
• Authors of publication: Bui, Thanh-Tuan; Vuong, Minh Ha; Bonneval, Bénédicte Garreau-de; Alary, Fabienne; Kane, Jacob; Duhayon, Carine; Sournia-Saquet, Alix; Moineau-Chane-Ching, Kathleen I.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 10
• Pages of publication: 2033
• a: 5.3358 ± 0.0006 Å
• b: 13.3538 ± 0.0013 Å
• c: 13.894 ± 0.0018 Å
• α: 101.26 ± 0.01°
• β: 90.396 ± 0.01°
• γ: 101.111 ± 0.009°
• Cell volume: 951.72 ± 0.19 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No