Information card for entry 7052940

Structure parameters

• Formula: C24 H44 Ni S8
• Calculated formula: C24 H44 Ni S8
• SMILES: C1(=C(SCCC(C)C)S[Ni]2(S1)SC(=C(S2)SCCC(C)C)SCCC(C)C)SCCC(C)C
• 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: 26.182 ± 0.002 Å
• b: 6.4642 ± 0.0006 Å
• c: 19.9353 ± 0.0011 Å
• α: 90°
• β: 107.729 ± 0.006°
• γ: 90°
• Cell volume: 3213.7 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections included in the refinement: 0.0361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0474
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No