Information card for entry 7014288

Structure parameters

• Formula: C27 H36 N5 Ni2 O5 S
• Calculated formula: C27 H36 N5 Ni2 O5 S
• SMILES: [Ni]12345[n]6ccccc6CC[N]1(Cc1c6[O]2[Ni]2([N](=Cc6cc(c1)C)CCC[N]2(C)C)(N=C=S)([O]=C(O3)C)[O]4C(=[O]5)C)C
• 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: 14.8267 ± 0.0016 Å
• b: 12.518 ± 0.0013 Å
• c: 16.2312 ± 0.0018 Å
• α: 90°
• β: 100.233 ± 0.002°
• γ: 90°
• Cell volume: 2964.6 ± 0.6 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: 0.0862
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No