Information card for entry 4329089

Structure parameters

• Formula: C64 H90 B N6 Ni2 O5 S2 V
• Calculated formula: C64 H90 B N6 Ni2 O5 S2 V
• SMILES: [Ni]12345[S]6[Ni]789([S]1c1c%10C[N]4(CC[N]3(CC[N]2(Cc2c6c(cc(c2)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](O5)(OCCO)O.[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: 15.862 ± 0.004 Å
• b: 16.098 ± 0.004 Å
• c: 16.444 ± 0.004 Å
• α: 64.32 ± 0.004°
• β: 72.381 ± 0.004°
• γ: 66.616 ± 0.005°
• Cell volume: 3429.7 ± 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: 0.2125
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2116
• Weighted residual factors for all reflections included in the refinement: 0.2618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.635
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No