Information card for entry 7011125

Structure parameters

• Formula: C26 H35 N6 Ni2 O4 S2
• Calculated formula: C26 H35 N6 Ni2 O4 S2
• SMILES: [Ni]1234([O]5[Ni]6([O]=C(O1)C)([n]1ccccc1CC[N]6(Cc1c5c(cc(c1)C)C=[N]2CC[N]3(C)C)C)(N=C=S)[N]4=C=S)[OH]C
• Title of publication: The systematic generation of monodentate bridging ethanoates in dinuclear nickel(II) complexes of asymmetric compartmental ligands
• Authors of publication: Adams, Harry; Clunas, Scott; Fenton, David E.; Spey, Sharon E.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 441 - 448
• a: 10.0082 ± 0.0009 Å
• b: 17.3828 ± 0.0016 Å
• c: 17.2816 ± 0.0016 Å
• α: 90°
• β: 97.94 ± 0.002°
• γ: 90°
• Cell volume: 2977.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0815
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No