Information card for entry 7031386

Structure parameters

• Formula: C38 H54 N4 Ni3 O10
• Calculated formula: C38 H54 N4 Ni3 O10
• SMILES: C1C[N]2(CCCC2)[Ni]2345[N]1=Cc1c(cccc1)[O]5[Ni]15([O]2C(=[O]3)CC)([O]2c3ccccc3C=[N]3CC[N]6(CCCC6)[Ni]623([O]1C(=[O]6)CC)[O]=C(O5)CC)[O]=C(O4)CC
• Title of publication: Syntheses, crystal structures and magnetic properties of a series of μ-phenoxo-μ1,1-carboxylato-μ1,3-carboxylato trinickel(ii) compounds.
• Authors of publication: Bhattacharya, Sagarika; Sasmal, Sujit; Carrella, Luca; Rentschler, Eva; Mohanta, Sasankasekhar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 31
• Pages of publication: 12065 - 12076
• a: 9.45 ± 0.003 Å
• b: 18.825 ± 0.006 Å
• c: 12.001 ± 0.004 Å
• α: 90°
• β: 106.273 ± 0.008°
• γ: 90°
• Cell volume: 2049.4 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No