Information card for entry 7041234

Structure parameters

• Formula: C28 H38 N10 Ni2 O6 S2
• Calculated formula: C28 H38 N10 Ni2 O6 S2
• SMILES: C(C)#[N][Ni]123([NH](Cc4c(ccc(c4)N(=O)=O)[O]3[Ni]34(N=C=S)([N]#CC)[NH](Cc5c(ccc(c5)N(=O)=O)[O]24)CCC[NH]3C)CCC[NH]1C)N=C=S
• Title of publication: Dependence of magnetic coupling on ligands at the axial positions of Ni(II) in phenoxido bridged dimers: experimental observations and DFT studies.
• Authors of publication: Mondal, Monotosh; Giri, Sanjib; Guha, Pampa M.; Ghosh, Ashutosh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 697 - 708
• a: 9.526 ± 0.005 Å
• b: 15.798 ± 0.005 Å
• c: 11.742 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.023 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1745.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1161
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No