Information card for entry 4329088

Structure parameters

• Formula: C66 H94 B N6 Ni2 O4 S2 V
• Calculated formula: C66 H94 B N6 Ni2 O4 S2 V
• SMILES: [Ni]12345[S]6[Ni]789([S]1c1c%10C[N]5(CC[N]4(CC[N]3(Cc3c6c(cc(c3)C(C)(C)C)C[N]9(CC[N]8(CC[N]7(Cc1cc(c%10)C(C)(C)C)C)C)C)C)C)C)O[V](O2)(OCC)OCC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Structure, and Reactivity of Dinuclear Nickel Amino-Thiophenolate Complexes Bearing Bridging VO2(OH)2- and VO2(OR)2- Coligands
• Authors of publication: Vasile Lozan; Jochen Lach; Berthold Kersting
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5213 - 5223
• a: 16.184 ± 0.003 Å
• b: 16.065 ± 0.003 Å
• c: 16.414 ± 0.003 Å
• α: 72.01 ± 0.03°
• β: 64.2 ± 0.03°
• γ: 66.63 ± 0.03°
• Cell volume: 3478.7 ± 1.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No