Information card for entry 7014286

Structure parameters

• Formula: C27 H37 N5 Ni2 O5 S
• Calculated formula: C27 H37 N5 Ni2 O5 S
• SMILES: [Ni]1234([n]5ccccc5CC[N]1=Cc1c5[O]2[Ni]26([N](Cc5cc(c1)C)(CC[N]2(C)C)CC)([O]=C(O3)C)[O]4C(=[O]6)C)N=C=S
• Title of publication: The systematic generation of monodentate bridging ethanoates in dinuclear nickel(II) complexes of asymmetric compartmental ligands
• Authors of publication: Harry Adams; Scott Clunas; David E. Fenton; Sharon E. Spey
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 441 - 448
• a: 12.248 ± 0.002 Å
• b: 9.9703 ± 0.0018 Å
• c: 24.179 ± 0.005 Å
• α: 90°
• β: 100.036 ± 0.004°
• γ: 90°
• Cell volume: 2907.5 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1785
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No