Information card for entry 7201260

Structure parameters

• Formula: C20 H24 N2 Ni S6
• Calculated formula: C20 H24 N2 Ni S6
• SMILES: [Ni]12(SC(=C(S1)c1cscc1)c1cscc1)SC1N(CCN(C=1S2)C(C)C)C(C)C
• Title of publication: Synthesis, structure and spectroscopic properties of a new class of polymerisable nickel dithiolenes
• Authors of publication: Dalgleish, Simon; Morrison, Carole A.; Middlemiss, Derek S.; Mount, Andrew R.; Collins, Anna; Pilia, Luca; Serpe, Angela; Mercuri, M. Laura; Roberts-Bleming, Susan J.; Charlton, Adam; Deplano, Paola; Murphy, Patrick J.; Robertson, Neil
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 34
• Pages of publication: 6194
• a: 9.4169 ± 0.0002 Å
• b: 27.4559 ± 0.0007 Å
• c: 10.0584 ± 0.0002 Å
• α: 90°
• β: 114.935 ± 0.001°
• γ: 90°
• Cell volume: 2358.18 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1109
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No