Information card for entry 4315597

Structure parameters

• Formula: C36 H48 N2 Ni P4 S4
• Calculated formula: C36 H48 N2 Ni P4 S4
• SMILES: C(C)(C)P1(C(C)C)=NP(c2ccccc2)(c2ccccc2)=[S][Ni]2(S1)[S]=P(C(C)C)(C(C)C)N=P(c1ccccc1)(c1ccccc1)S2
• Title of publication: Tetrahedral and Square Planar Ni[(SPR2)2N]2 complexes, R = Ph & iPr Revisited: Experimental and Theoretical Analysis of Interconversion Pathways, Structural Preferences, and Spin Delocalization
• Authors of publication: Dimitrios Maganas; Alexios Grigoropoulos; Sarah S. Staniland; Spyros D. Chatziefthimiou; Andrew Harrison; Neil Robertson; Panayotis Kyritsis; Frank Neese
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5079 - 5093
• a: 9.1329 ± 0.0002 Å
• b: 17.0596 ± 0.0004 Å
• c: 19.1631 ± 0.0004 Å
• α: 87.867 ± 0.001°
• β: 88.28 ± 0.001°
• γ: 89.728 ± 0.001°
• Cell volume: 2982.25 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0776
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections: 0.1365
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No